tert-butyl N-(carbamoylmethyl)carbamate

• ChemBase ID: 294714
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: CC(C)(C)OC(=O)NCC(=O)N
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N
• InChI: InChI=1S/C7H14N2O3/c1-7(2,3)12-6(11)9-4-5(8)10/h4H2,1-3H3,(H2,8,10)(H,9,11)
• InChIKey: RHONTQZNLFIDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(carbamoylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(carbamoylmethyl)carbamate
• Synonyms: tert-Butyl (2-amino-2-oxoethyl)carbamate

Database IDs

• CAS Number: 35150-09-5
• MDL Number: MFCD08275106
• PubChem SID: 180680245
• PubChem CID: 10910064

CALCULATED PROPERTIES

• Acid pKa: 13.699956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46232077
• LogD (pH = 7.4): -0.46232098
• Log P: -0.46232077
• Molar Refractivity: 42.6986 cm^3
• Polarizability: 16.824402 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%