methyl 1-(3-aminopropyl)piperidine-4-carboxylate

• ChemBase ID: 258027
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(C1CCN(CC1)CCCN)OC
• Canonical SMILES: NCCCN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C10H20N2O2/c1-14-10(13)9-3-7-12(8-4-9)6-2-5-11/h9H,2-8,11H2,1H3
• InChIKey: ZEDHCRXBAWUUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-aminopropyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-aminopropyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(3-aminopropyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD11505601
• PubChem SID: 164313937
• PubChem CID: 39870355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.583863
• LogD (pH = 7.4): -3.4302506
• Log P: -0.3278499
• Molar Refractivity: 55.9543 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.173

Product Information

• Purity: 95%