(3R)-N-methoxy-3-(2H3)methyl-N-methylheptanamide

• ChemBase ID: 172735
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: N(C(=O)C[C@@H](CCCC)C)(C)OC
• Canonical SMILES: CCCC[C@H](CC(=O)N(OC)C)C
• InChI: InChI=1S/C10H21NO2/c1-5-6-7-9(2)8-10(12)11(3)13-4/h9H,5-8H2,1-4H3/t9-/m1/s1
• InChIKey: VUKKXCDKJYYNRC-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-methoxy-3-(^2H₃)methyl-N-methylheptanamide
• IUPAC Traditional name: (3R)-N-methoxy-3-(^2H₃)methyl-N-methylheptanamide
• Synonyms: (2S)-N-Methoxy-N-methyl-(2-methyl-d3)-hexanamide; (2S)-N-Methyl-2-methylhexanohydroxamic Acid Methyl Ether-d3; (2S)-N-Methoxy-N,2-dimethylhexanamide-d3

Database IDs

• PubChem SID: 164228645
• PubChem CID: 71749998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3339963
• LogD (pH = 7.4): 2.3339963
• Log P: 2.3339963
• Molar Refractivity: 53.189 cm^3
• Polarizability: 21.049202 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M226127

Intermediate in the preparation of labelled Prostaglandin derivatives.