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

• ChemBase ID: 284712
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(NC1CC(C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(C1)C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: RNJQBGXOSAQQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid; 3-((tert-Butoxycarbonyl)aMino)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 855863-93-3
• MDL Number: MFCD02093997
• PubChem SID: 180670243
• PubChem CID: 5224745

CALCULATED PROPERTIES

• Acid pKa: 4.478376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38433668
• LogD (pH = 7.4): -1.3822997
• Log P: 1.4440849
• Molar Refractivity: 57.4449 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%; 97%