1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 244887
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1(C(=O)O)(CC(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C(CC1(CCCC1)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)13-9(14)8-12(10(15)16)6-4-5-7-12/h4-8H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: VJXDBDSKIPDQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06382879
• PubChem SID: 164300797
• PubChem CID: 2474353

CALCULATED PROPERTIES

• Acid pKa: 4.6545143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6940814
• LogD (pH = 7.4): -1.0835327
• Log P: 1.5966221
• Molar Refractivity: 60.5368 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%