methyl 4-(4-oxopiperidin-1-yl)butanoate

• ChemBase ID: 268859
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(CCC(=O)CC1)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCC(=O)CC1
• InChI: InChI=1S/C10H17NO3/c1-14-10(13)3-2-6-11-7-4-9(12)5-8-11/h2-8H2,1H3
• InChIKey: DSSOBYZLFQUGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-oxopiperidin-1-yl)butanoate
• IUPAC Traditional name: methyl 4-(4-oxopiperidin-1-yl)butanoate
• Synonyms: methyl 4-(4-oxopiperidin-1-yl)butanoate

Database IDs

• MDL Number: MFCD12168346
• PubChem SID: 164324769
• PubChem CID: 43378027

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.5309017
• LogD (pH = 7.4): 0.29029799
• Log P: 0.3226841
• Molar Refractivity: 52.7716 cm^3
• Polarizability: 20.8086 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.887081
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%