tert-butyl 2-[(azetidin-3-ylmethyl)amino]acetate

• ChemBase ID: 54955
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1CC(C1)CNCC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CNCC1CNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)7-12-6-8-4-11-5-8/h8,11-12H,4-7H2,1-3H3
• InChIKey: REPCXHOBHXHEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(azetidin-3-ylmethyl)amino]acetate
• IUPAC Traditional name: tert-butyl 2-[(azetidin-3-ylmethyl)amino]acetate
• Synonyms: 3-(N-Boc-Methylaminomethyl)azetidine

Database IDs

• CAS Number: 1053655-53-0
• MDL Number: MFCD19442203
• PubChem SID: 162059718
• PubChem CID: 54262655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3201225
• LogD (pH = 7.4): -2.882894
• Log P: 0.0028160266
• Molar Refractivity: 54.6655 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%