(2S)-1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid

• ChemBase ID: 309971
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)C2CCCCC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C12H19NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)/t10-/m0/s1
• InChIKey: HAKVQQRIKXMAJZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid
• Synonyms: 1-(cyclohexylcarbonyl)-L-proline

Database IDs

• MDL Number: MFCD12795274

CALCULATED PROPERTIES

• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24307658
• LogD (pH = 7.4): -1.4522386
• Log P: 1.6263031
• Molar Refractivity: 58.8324 cm^3