(Trans)-1-Benzoyl-4-phenyl-l-proline
- Iupac Name：(2S,4S)-1-benzoyl-4-phenylpyrrolidine-2-carboxylic acid
- CAS No.: 94005-34-2
- Molecular Weight：295.33
- Modify Date.: 2022-10-31 12:35
1. Names and Identifiers
- 1.1 Name
- (Trans)-1-Benzoyl-4-phenyl-l-proline
- 1.2 Synonyms
Proline, 1-benzoyl-4-phenyl-
- 1.3 CAS No.
- 94005-34-2
- 1.4 CID
- 46864073
- 1.5 Molecular Formula
- C18H17NO3 (isomer)
- 1.6 Inchi
- InChI=1S/C18H17NO3/c20-17(14-9-5-2-6-10-14)19-12-15(11-16(19)18(21)22)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,22)/t15-,16+/m1/s1
- 1.7 InChIkey
- NJMASXVCJXPDME-CVEARBPZSA-N
- 1.8 Canonical Smiles
- C1C(CN(C1C(=O)O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
- 1.9 Isomers Smiles
- C1[C@H](CN([C@@H]1C(=O)O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
2. Properties
- 2.1 Density
- 1.266±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 518.1±50.0 °C(Predicted)
- 2.1 PSA
- 57.61000
- 2.1 logP
- 2.70740
- 2.1 pKa
- 4.96±0.10(Predicted)
3. Computational chemical data
- Molecular Weight: 295.33g/mol
- Molecular Formula: C18H17NO3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 295.12084340
- Monoisotopic Mass: 295.12084340
- Complexity: 411
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 57.6
- Heavy Atom Count: 22
- 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: AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAACAAADSjBmAQwCIMAAgCIAiHSGACCAAAkAAAIiAGIBMgKIDKAlTGEYQhkhgCYiYeY2fKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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