1-[(methoxycarbonyl)amino]cyclopentane-1-carboxylic acid

• ChemBase ID: 270564
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C1(NC(=O)OC)(C(=O)O)CCCC1
• Canonical SMILES: COC(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-7(12)9-8(6(10)11)4-2-3-5-8/h2-5H2,1H3,(H,9,12)(H,10,11)
• InChIKey: YRFODXIYZFKYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(methoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(methoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(methoxycarbonyl)amino]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11212138
• PubChem SID: 164326474
• PubChem CID: 229297

CALCULATED PROPERTIES

• Acid pKa: 3.7552302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87193346
• LogD (pH = 7.4): -2.4088607
• Log P: 0.8735112
• Molar Refractivity: 43.5238 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%