2-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 241373
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1(C(NC(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC1C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7-5-4-6(7)8(12)13/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: JTMAFJQIPKPNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22565871
• PubChem SID: 164297283
• PubChem CID: 68495905

CALCULATED PROPERTIES

• Acid pKa: 4.386279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.011166544
• LogD (pH = 7.4): -1.743118
• Log P: 1.1554236
• Molar Refractivity: 52.6899 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%