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

• ChemBase ID: 171931
• 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-methyl-2-propylpropyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: 3-hydroxy-2-methyl-2-propylpropyl N-isopropylcarbamate
• Synonyms: (2R,5S)-5-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylic Acid 2S-Isopropyl-5R-methyl-1R-cyclohexyl Ester-13C,15N2; (2R,5S)-((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)-5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolate-13C,15N2

Database IDs

• PubChem SID: 164227841
• PubChem CID: 117246

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: Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Off-White Solid