1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid

• ChemBase ID: 258618
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=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)
• InChIKey: HAKVQQRIKXMAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid
• Synonyms: 1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06259456
• PubChem SID: 164314528
• PubChem CID: 4627654

CALCULATED PROPERTIES

• Acid pKa: 4.1320515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24307576
• LogD (pH = 7.4): -1.4522386
• Log P: 1.6263031
• Molar Refractivity: 58.8324 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%