tert-butyl N-[(dimethylcarbamoyl)methyl]carbamate

• ChemBase ID: 42260
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: C(=O)(NCC(=O)N(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N(C)C
• InChI: InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)10-6-7(12)11(4)5/h6H2,1-5H3,(H,10,13)
• InChIKey: PIHHWCMBAMTJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(dimethylcarbamoyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(dimethylcarbamoyl)methyl]carbamate
• Synonyms: tert-Butyl N-[2-(dimethylamino)-2-oxoethyl]-carbamate; tert-butyl N-[2-(dimethylamino)-2-oxoethyl]carbamate

Database IDs

• CAS Number: 72287-76-4
• MDL Number: MFCD09152695
• PubChem SID: 162047023
• PubChem CID: 11401437

CALCULATED PROPERTIES

• Acid pKa: 13.85879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.014968654
• LogD (pH = 7.4): -0.014968786
• Log P: -0.014968652
• Molar Refractivity: 52.492 cm^3
• Polarizability: 20.473381 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%