4-cyclopentaneamidocyclohexane-1-carboxylic acid

• ChemBase ID: 267908
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H21NO3/c15-12(9-3-1-2-4-9)14-11-7-5-10(6-8-11)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
• InChIKey: NNXYDJWKJMGXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentaneamidocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-cyclopentaneamidocyclohexane-1-carboxylic acid
• Synonyms: 4-cyclopentaneamidocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12727559
• PubChem SID: 164323818
• PubChem CID: 21572331

CALCULATED PROPERTIES

• Acid pKa: 4.3426476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.69953024
• LogD (pH = 7.4): -1.0472527
• Log P: 1.8843364
• Molar Refractivity: 63.2179 cm^3
• Polarizability: 24.96776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%