methyl 1-(2-aminoethyl)piperidine-4-carboxylate

• ChemBase ID: 258338
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(C1CCN(CC1)CCN)OC
• Canonical SMILES: NCCN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C9H18N2O2/c1-13-9(12)8-2-5-11(6-3-8)7-4-10/h8H,2-7,10H2,1H3
• InChIKey: JZIKGAAARRDXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-aminoethyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-aminoethyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-aminoethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD18263457
• PubChem SID: 164314248
• PubChem CID: 60768243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0868053
• LogD (pH = 7.4): -2.3771942
• Log P: -0.38780963
• Molar Refractivity: 51.0889 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%