TRANS-4-CYCLOHEXYL-L-PROLINE
- Iupac Name：(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
- CAS No.: 130092-20-5
- Molecular Weight：197.27
- Modify Date.: 2023-04-27 07:00
1. Names and Identifiers
- 1.1 Name
- TRANS-4-CYCLOHEXYL-L-PROLINE
- 1.2 Synonyms
(4R)-4-Cyclohexyl-D-proline - (4S)-4-cyclohexyl-L-proline (1:1) D-Proline, 4-cyclohexyl-, (4R)-, compd. with L-proline, 4-cyclohexyl-, (4S)- (1:1) D-Proline, 4-cyclohexyl-, (4R)-rel- (9CI) MFCD08061929
- 1.3 CAS No.
- 130092-20-5
- 1.4 CID
- 9815559
- 1.5 EINECS(EC#)
- 600-406-3
- 1.6 Molecular Formula
- C11H19NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
- 1.8 InChIkey
- XRZWVSXEDRYQGC-ZJUUUORDSA-N
- 1.9 Canonical Smiles
- C1CCC(CC1)C2CC(NC2)C(=O)O
- 1.10 Isomers Smiles
- C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O
2. Properties
- 2.1 Precise Quality
- 197.14200
- 2.1 PSA
- 49.33000
- 2.1 logP
- 1.95820
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
4. Computational chemical data
- Molecular Weight: 197.27g/mol
- Molecular Formula: C11H19NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.3
- Exact Mass: 197.141578849
- Monoisotopic Mass: 197.141578849
- Complexity: 211
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 49.3
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 2
- 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: AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGY2fCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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