tert-butyl 2-(azetidin-3-yl)-2-(methylamino)acetate

• ChemBase ID: 301345
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(OC(C)(C)C)C(C1CNC1)NC
• Canonical SMILES: CNC(C(=O)OC(C)(C)C)C1CNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)8(11-4)7-5-12-6-7/h7-8,11-12H,5-6H2,1-4H3
• InChIKey: OSPHJIBBLJGMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(azetidin-3-yl)-2-(methylamino)acetate
• IUPAC Traditional name: tert-butyl 2-(azetidin-3-yl)-2-(methylamino)acetate
• Synonyms: tert-Butyl 3-azetidinylmethyl(methyl)carbamate; 3-[Boc(methyl)aminomethyl]azetidine

Database IDs

• CAS Number: 1053655-53-0
• MDL Number: MFCD08061967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.086295
• LogD (pH = 7.4): -2.1441624
• Log P: 0.21477231
• Molar Refractivity: 54.4108 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%