methyl 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylate

• ChemBase ID: 283031
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(NC(=O)OCc2ccccc2)(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c1-17-11(15)13(7-8-13)14-12(16)18-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)
• InChIKey: FQNOQUWDRWTZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylate
• Synonyms: methyl 1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylate

Database IDs

• MDL Number: MFCD22056448
• PubChem SID: 180668562
• PubChem CID: 13736078

CALCULATED PROPERTIES

• Acid pKa: 13.151461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.854741
• LogD (pH = 7.4): 1.8547404
• Log P: 1.8547411
• Molar Refractivity: 63.7035 cm^3
• Polarizability: 25.19089 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%