ethyl 1-aminopiperidine-3-carboxylate

• ChemBase ID: 306709
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1(C(=O)OCC)CN(N)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)N
• InChI: InChI=1S/C8H16N2O2/c1-2-12-8(11)7-4-3-5-10(9)6-7/h7H,2-6,9H2,1H3
• InChIKey: JMOARFHFBWNPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-aminopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-aminopiperidine-3-carboxylate
• Synonyms: ethyl 1-aminopiperidine-3-carboxylate; 1-Amino-piperidine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 938458-88-9
• MDL Number: MFCD09055216

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77863556
• LogD (pH = 7.4): -0.15448423
• Log P: -0.13630009
• Molar Refractivity: 46.9231 cm^3
• Polarizability: 18.367752 Å^3
• Polar Surface Area: 55.56 Å^2

PROPERTIES

Product Information

• Purity: 96%