tert-butyl 3-amino-3-methylazetidine-1-carboxylate

• ChemBase ID: 63185
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(N1CC(C1)(N)C)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C1)(C)N)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-8(2,3)13-7(12)11-5-9(4,10)6-11/h5-6,10H2,1-4H3
• InChIKey: LDWZHGRHSCFIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-methylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-3-methylazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-amino-3-methyl-azetidine-1-carboxylate

Database IDs

• CAS Number: 1158758-77-0
• MDL Number: MFCD12408556
• PubChem SID: 162028924
• PubChem CID: 56924482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4448123
• LogD (pH = 7.4): -1.1374553
• Log P: 0.46214956
• Molar Refractivity: 49.9777 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%