1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 237251
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(C(=O)O)(CNC(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-12(9(14)15)6-4-5-7-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: SZCQGYCDQVOYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(tert-butoxycarbonyl)amino]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid; 1-(((tert-Butoxycarbonyl)amino)methyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 204514-22-7
• MDL Number: MFCD09264201
• PubChem SID: 164293161
• PubChem CID: 17040204

CALCULATED PROPERTIES

• Acid pKa: 4.4749937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0432194
• LogD (pH = 7.4): -0.7230448
• Log P: 2.1060467
• Molar Refractivity: 62.0511 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%; 95+%