methyl 1-aminocyclobutane-1-carboxylate

• ChemBase ID: 68664
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(CCC1)(C(=O)OC)N
• Canonical SMILES: COC(=O)C1(N)CCC1
• InChI: InChI=1S/C6H11NO2/c1-9-5(8)6(7)3-2-4-6/h2-4,7H2,1H3
• InChIKey: SGXOPTPGZBLQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-aminocyclobutane-1-carboxylate
• Synonyms: 1-Amino-cyclobutanecarboxylic acid methyl ester; Methyl 1-aminocyclobutanecarboxylate

Database IDs

• CAS Number: 215597-35-6
• MDL Number: MFCD01318265
• PubChem SID: 162034394
• PubChem CID: 1502033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8043457
• LogD (pH = 7.4): -0.20171265
• Log P: 0.13669886
• Molar Refractivity: 32.6245 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%