methyl (1S,2R)-2-aminocyclobutane-1-carboxylate

• ChemBase ID: 65269
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: [C@H]1(CC[C@@H]1C(=O)OC)N
• Canonical SMILES: COC(=O)[C@H]1CC[C@H]1N
• InChI: InChI=1S/C6H11NO2/c1-9-6(8)4-2-3-5(4)7/h4-5H,2-3,7H2,1H3/t4-,5+/m0/s1
• InChIKey: IMHXOVKGKHSNDO-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2R)-2-aminocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl (1S,2R)-2-aminocyclobutane-1-carboxylate
• Synonyms: 2-Aminocyclobutanecarboxylic acid methyl ester (1S,2R); (1S,2R)-1-Amino-2-(methoxycarbonyl)cyclobutane; Methyl (1R,2S)-2-aminocyclobutane-1-carboxylate

Database IDs

• CAS Number: 221158-94-7; 517914-00-0
• MDL Number: MFCD18206919
• PubChem SID: 162031008
• PubChem CID: 45078841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1622455
• LogD (pH = 7.4): -2.11053
• Log P: -0.19077964
• Molar Refractivity: 32.586 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: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%