methyl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 33324
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)OC)CCCCC1
• Canonical SMILES: COC(=O)CCN1CCCCC1
• InChI: InChI=1S/C9H17NO2/c1-12-9(11)5-8-10-6-3-2-4-7-10/h2-8H2,1H3
• InChIKey: ANAJGIRVGQSWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(piperidin-1-yl)propanoate
• Synonyms: methyl 3-(piperidin-1-yl)propanoate; Methyl 3-piperidin-1-ylpropanoate

Database IDs

• CAS Number: 23973-93-5
• MDL Number: MFCD00461067
• PubChem SID: 160996631
• PubChem CID: 566577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.334727
• LogD (pH = 7.4): -0.7771313
• Log P: 0.9014257
• Molar Refractivity: 47.6832 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false