methyl 2-{1-[nitro(2H2)methyl]cyclohexyl}(2H2)acetate

• ChemBase ID: 175256
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1CCCC(C1)(C[N+](=O)[O-])CC(=O)OC
• Canonical SMILES: COC(=O)CC1(CCCCC1)C[N+](=O)[O-]
• InChI: InChI=1S/C10H17NO4/c1-15-9(12)7-10(8-11(13)14)5-3-2-4-6-10/h2-8H2,1H3
• InChIKey: PYFQWDMBAIDELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[nitro(^2H₂)methyl]cyclohexyl}(^2H₂)acetate
• IUPAC Traditional name: methyl 2-{1-[nitro(^2H₂)methyl]cyclohexyl}(^2H₂)acetate
• Synonyms: 1-(Nitromethyl)cyclohexaneacetic Acid-d4 Methyl Ester

Database IDs

• PubChem SID: 164231166
• PubChem CID: 71751065

CALCULATED PROPERTIES

• Acid pKa: 8.643828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7817284
• LogD (pH = 7.4): 1.7579771
• Log P: 1.7820398
• Molar Refractivity: 53.7662 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Clear Liquid

DETAILS

Toronto Research Chemicals - N496592

Intermediate in the preparation of labelled Gabapentin.