1-{[(4-methylphenyl)carbamoyl]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 244863
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(C(=O)O)(CC(=O)Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-11-4-6-12(7-5-11)16-13(17)10-15(14(18)19)8-2-3-9-15/h4-7H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)
• InChIKey: ZZWGUDYANPFSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-methylphenyl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(4-methylphenyl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06382873
• PubChem SID: 164300773
• PubChem CID: 2474339

CALCULATED PROPERTIES

• Acid pKa: 4.2368107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.789741
• LogD (pH = 7.4): 0.06557701
• Log P: 3.0736523
• Molar Refractivity: 73.3308 cm^3
• Polarizability: 27.81208 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%