1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate

• ChemBase ID: 167108
• Molecular Formular: C15H21NO7
• Molecular Mass: 327.32974
• Monoisotopic Mass: 327.13180202
• SMILES: O(C(C(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C)OCC)CC
• Canonical SMILES: CCOC(C(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C)OCC
• InChI: InChI=1S/C15H21NO7/c1-5-20-13(21-6-2)15(3,4)23-14(17)22-12-9-7-11(8-10-12)16(18)19/h7-10,13H,5-6H2,1-4H3
• InChIKey: RJQOVDVGEWOCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate
• IUPAC Traditional name: 1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate
• Synonyms: 2-(1,1-Diethoxy-2-methyl)propyl 4'-Nitrophenyl Carbonate

Database IDs

• PubChem SID: 162261241
• PubChem CID: 71315983

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7824767
• LogD (pH = 7.4): 3.7824767
• Log P: 3.7824767
• Molar Refractivity: 81.5175 cm^3
• Polarizability: 31.707104 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D441890

Intermediate in the preparation of Docetaxel Metabolites.