tert-butyl 3-[(methylamino)methyl]azetidine-1-carboxylate

• ChemBase ID: 54958
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1C(CN1C(=O)OC(C)(C)C)CNC
• Canonical SMILES: CNCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)5-11-4/h8,11H,5-7H2,1-4H3
• InChIKey: LNDGYTKISRFVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(methylamino)methyl]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(methylamino)methyl]azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-[(methylamino)methyl]azetidine-1-carboxylate; 3-[(Methylamino)methyl]azetidine, N1-BOC protected; 1-Boc-3-((methylamino)methyl)azetidine

Database IDs

• CAS Number: 1049730-81-5
• MDL Number: MFCD08061965
• PubChem SID: 162059721
• PubChem CID: 46840011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6217747
• LogD (pH = 7.4): -2.1237555
• Log P: 0.60817206
• Molar Refractivity: 55.0013 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%