ethyl 1-azabicyclo[2.2.1]heptane-2-carboxylate hydrochloride
- Iupac Name:ethyl 1-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
- CAS No.: 1313254-75-9
- Molecular Weight:205.682g/mol
- Modify Date.: 2024-02-06 07:01
1. Names and Identifiers
- 1.1 Name
- ethyl 1-azabicyclo[2.2.1]heptane-2-carboxylate hydrochloride
- 1.2 Synonyms
1-aza-bicyclo[2.2.1]heptane-2-carboxylic acid ethyl ester hydrochloride 1-Azabicyclo[2.2.1]heptane-2-carboxylic acid, ethyl ester, hydrochloride (1:1) BG01515823 Ethyl 1-azabicyclo[2.2.1]heptane-2-carboxylate hydrochloride (1:1) mfcd11501406
- 1.3 CAS No.
- 1313254-75-9
- 1.4 CID
- 53487543
- 1.5 Molecular Formula
- C9H16ClNO2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)8-5-7-3-4-10(8)6-7;/h7-8H,2-6H2,1H3;1H
- 1.7 InChIkey
- LDDUPETUUPJZSK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCOC(=O)C1CC2CCN1C2.Cl
- 1.9 Isomers Smiles
- CCOC(=O)C1CC2CCN1C2.Cl
2. Computational chemical data
- Molecular Weight: 205.682g/molg/mol
- Molecular Formula: C9H16ClNO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 205.0869564
- Monoisotopic Mass: 205.0869564
- Complexity: 193
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 29.5
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceByMAAEAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAGIAAACABIAgCAHAAAEAACQAAGYWQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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