1-{[(propan-2-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 244879
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(=O)O)(CC(=O)NC(C)C)CCCC1
• Canonical SMILES: CC(NC(=O)CC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C11H19NO3/c1-8(2)12-9(13)7-11(10(14)15)5-3-4-6-11/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: BIDCEEMOEXNZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(propan-2-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(isopropylcarbamoyl)methyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[2-(isopropylamino)-2-oxoethyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06382859
• PubChem SID: 164300789
• PubChem CID: 2474304

CALCULATED PROPERTIES

• Acid pKa: 4.598665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3643769
• LogD (pH = 7.4): -1.4115262
• Log P: 1.3160455
• Molar Refractivity: 55.8986 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%