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

• ChemBase ID: 290215
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: O=C(C1(CNC(=O)OC(C)(C)C)CC1)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(CC1)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-6-10(4-5-10)7(12)13/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: UGPTVCJIZPFGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(tert-butoxycarbonyl)amino]methyl}cyclopropane-1-carboxylic acid
• Synonyms: Boc-Amcp-OH

Database IDs

• CAS Number: 204376-48-7
• PubChem SID: 180675746
• PubChem CID: 51340346

CALCULATED PROPERTIES

• Acid pKa: 4.341608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03120527
• LogD (pH = 7.4): -1.715404
• Log P: 1.2169093
• Molar Refractivity: 52.8491 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%