3-hydroxy-2-(2H3)methyl-2-propylpropyl N-(propan-2-yl)carbamate

• ChemBase ID: 171932
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: C(CC(COC(=O)NC(C)C)(CO)C)C
• Canonical SMILES: CCCC(COC(=O)NC(C)C)(CO)C
• InChI: InChI=1S/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)
• InChIKey: CYKYMRWEPMUFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(^2H₃)methyl-2-propylpropyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: 3-hydroxy-2-(^2H₃)methyl-2-propylpropyl N-isopropylcarbamate
• Synonyms: N-Isopropyl-2-methyl-2-propyl-3-hydroxypropyl Carbamate

Database IDs

• CAS Number: 25462-17-3
• PubChem SID: 164227842
• PubChem CID: 57369340

CALCULATED PROPERTIES

• Acid pKa: 14.963521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.816732
• LogD (pH = 7.4): 1.816732
• Log P: 1.816732
• Molar Refractivity: 59.2726 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - I872625

An intermediate in the synthesis of Carisoprodol.