tert-butyl 3-(methylamino)azetidine-1-carboxylate

• ChemBase ID: 293474
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: O=C(N1CC(NC)C1)OC(C)(C)C
• Canonical SMILES: CNC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7,10H,5-6H2,1-4H3
• InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylamino)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methylamino)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(methylamino)azetidine-1-carboxylate

Database IDs

• CAS Number: 454703-20-9
• MDL Number: MFCD08752496
• PubChem SID: 180679005
• PubChem CID: 23153172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.36648
• LogD (pH = 7.4): -0.82014614
• Log P: 0.6141533
• Molar Refractivity: 50.1141 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%