(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid

• ChemBase ID: 69715
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: C(=O)([C@H]1NC[C@@H](C1)C1CCCCC1)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)C1CCCCC1
• 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
• InChIKey: XRZWVSXEDRYQGC-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid; trans-4-Cyclohexyl-L-proline

Database IDs

• CAS Number: 103201-78-1
• MDL Number: MFCD08061929
• PubChem SID: 162035440
• PubChem CID: 9815559

CALCULATED PROPERTIES

• Acid pKa: 2.2146025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6022594
• LogD (pH = 7.4): -0.602108
• Log P: -0.6020914
• Molar Refractivity: 53.6863 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%