(2R,3R)-1-(methoxymethyl)-2-(3-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 31708
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1c(ccs1)C)COC
• Canonical SMILES: COCN1C(=O)CC[C@H]([C@@H]1c1sccc1C)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-8-5-6-19-12(8)11-9(13(16)17)3-4-10(15)14(11)7-18-2/h5-6,9,11H,3-4,7H2,1-2H3,(H,16,17)/t9-,11-/m1/s1
• InChIKey: PAVVOQWFGXOLAU-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(methoxymethyl)-2-(3-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-(methoxymethyl)-2-(3-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Methoxymethyl-2-(3-methyl-thiophen-2-yl) -6-oxo-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11506605
• PubChem SID: 160995015
• PubChem CID: 18525441

CALCULATED PROPERTIES

• Acid pKa: 4.7600007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9290542
• LogD (pH = 7.4): -0.84735024
• Log P: 1.7409558
• Molar Refractivity: 69.9084 cm^3
• Polarizability: 27.266638 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false