tert-butyl N-[1-(2H3)methoxypropan-2-yl]carbamate

• ChemBase ID: 163467
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: CC(COC)NC(=O)OC(C)(C)C
• Canonical SMILES: COCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H19NO3/c1-7(6-12-5)10-8(11)13-9(2,3)4/h7H,6H2,1-5H3,(H,10,11)
• InChIKey: KRGZQPBXNUSHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(^2H₃)methoxypropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(^2H₃)methoxypropan-2-yl]carbamate
• Synonyms: (2-Methoxy-1-methylethyl)-carbamic Acid 1,1-Dimethylethyl Ester-d3; N-tert-Butyloxycarbonyl DL-Alaninol Methyl Ether-d3

Database IDs

• PubChem SID: 162257602
• PubChem CID: 71314443

CALCULATED PROPERTIES

• Acid pKa: 14.677038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.236238
• LogD (pH = 7.4): 1.236238
• Log P: 1.236238
• Molar Refractivity: 50.2541 cm^3
• Polarizability: 19.927256 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - B693517

Used in the preparation of heterocyclic compounds, as integrase inhibiting antiviral agents.