4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester structure

3D Mol Similar

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester

: Iupac Name：methyl 3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; CAS No.: 2315-05-1; Molecular Weight：289.3049; Modify Date.: 2022-10-30 19:40

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1. Names and Identifiers

: 1.1 Name; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester; 1.2 Synonyms; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-oxidopyridin-1-ium-2-yl)sulfanyloxane-3,4,5-triol 2-(beta-D-Glucopyranosylthio)pyridine 1-oxide AC1O539R CTK1A5342 DTXSID00945826 HMS3343B06 methyl 3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate N-[2-(Methoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyethanimidic acid Pyridine, 2-(beta-D-glucopyranosylthio)-, 1-oxide; View all

1.3 CAS No.: 2315-05-1

1.4 CID: 638030

1.5 Molecular Formula: C17H20N2O5S (isomer)

1.6 Inchi: InChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13+,15-/m1/s1

1.7 InChIkey: JYVSRPXYJNDSQP-VNHYZAJKSA-N

1.8 Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC)C

1.9 Isomers Smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC)C

2. Properties

2.1 PSA: 113.73000

2.1 logP: 1.56370

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

2315-05-1Total: 7 Synthesis Route

87-08-1 14 Suppliers

2315-05-1

Literatures:
Rademann, Jorg; Smerdka, Joachim; Jung, Gnther; Grosche, Philipp; Schmid, Dietmar Angewandte Chemie - International Edition, 2001 , vol. 40, # 2 p. 381 - 385
Yield: null

551-16-6 179 Suppliers

2315-05-1

Literatures:
UNIVERSITY OF KANSAS; CORNELL UNIVERSITY; AUBE, Jeffrey; NATHAN, Carl; SMITH, Robert; GOLD, Ben, S.; HANSON, Paul; LIU, Chunjing; MITSCHER, Lester, Allen; PINGLE, Maneesh; SCHOENEN, Frank, John Patent: WO2014/71283 A1, 2014 ;
Yield: null

701-99-5 50 Suppliers

2315-05-1

View all

5. Precursor and Product

precursor:

186581-53-3

87-08-1

701-99-5

132-98-9

551-16-6

37628-54-9

67-56-1

6. Computational chemical data

Molecular Weight: 289.3049g/mol
Molecular Formula: C₁₇H₂₀N₂O₅S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 364.10929292
Monoisotopic Mass: 364.10929292
Complexity: 561
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 110
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 3
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADCzl0AayDoPABAiIACHSGAICCABgIBAIiIHOCIgOZjqkMT6XOCCk1hG4qAeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

4888-90-8 [2S-(2alpha,5alpha,6beta)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

79181-61-6 morpholinium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

24138-27-0 methyl (2S-cis)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

3381-71-3 6-(P-AZIDOBENZAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, MONOPOTASSIUM SALT

76247-39-7 iodomethyl (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

76350-35-1 potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

76247-40-0 chloromethyl (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

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