oxalic acid tert-butyl N-(azetidin-3-ylmethyl)carbamate

• ChemBase ID: 289825
• Molecular Formular: C11H20N2O6
• Molecular Mass: 276.2863
• Monoisotopic Mass: 276.13213637
• SMILES: O=C(OC(C)(C)C)NCC1CNC1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(OC(C)(C)C)NCC1CNC1
• InChI: InChI=1S/C9H18N2O2.C2H2O4/c1-9(2,3)13-8(12)11-6-7-4-10-5-7;3-1(4)2(5)6/h7,10H,4-6H2,1-3H3,(H,11,12);(H,3,4)(H,5,6)
• InChIKey: FYIFSQVFDKLMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl N-(azetidin-3-ylmethyl)carbamate
• IUPAC Traditional name: oxalic acid tert-butyl N-(azetidin-3-ylmethyl)carbamate
• Synonyms: tert-Butyl (azetidin-3-ylmethyl)carbamate oxalate

Database IDs

• CAS Number: 1187929-81-2
• PubChem SID: 180675356
• PubChem CID: 66570705

CALCULATED PROPERTIES

• Acid pKa: 15.680152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.846547
• LogD (pH = 7.4): -2.3759017
• Log P: 0.384496
• Molar Refractivity: 50.1046 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%