ethyl 3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 58087
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(C(=O)OCC)CC(CO)CCC1
• Canonical SMILES: CCOC(=O)N1CCCC(C1)CO
• InChI: InChI=1S/C9H17NO3/c1-2-13-9(12)10-5-3-4-8(6-10)7-11/h8,11H,2-7H2,1H3
• InChIKey: NJAMSCPMLHBPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 3-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: Ethyl 3-(hydroxymethyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09752678
• PubChem SID: 162062850
• PubChem CID: 19261731

CALCULATED PROPERTIES

• Acid pKa: 15.43051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21337996
• LogD (pH = 7.4): 0.21337996
• Log P: 0.21337996
• Molar Refractivity: 49.075 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false