1-tert-butyl 4-ethyl 4-(aminomethyl)piperidine-1,4-dicarboxylate hydrochloride

• ChemBase ID: 65037
• Molecular Formular: C14H27ClN2O4
• Molecular Mass: 322.82818
• Monoisotopic Mass: 322.16593503
• SMILES: C1N(CCC(C1)(C(=O)OCC)CN)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: CCOC(=O)C1(CN)CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C14H26N2O4.ClH/c1-5-19-11(17)14(10-15)6-8-16(9-7-14)12(18)20-13(2,3)4;/h5-10,15H2,1-4H3;1H
• InChIKey: SFMPURZDNLVYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-(aminomethyl)piperidine-1,4-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-(aminomethyl)piperidine-1,4-dicarboxylate hydrochloride
• Synonyms: 1-tert-Butyl 4-ethyl 4-(aminomethyl)-piperidine-1,4-dicarboxylate hydrochloride

Database IDs

• CAS Number: 1016258-69-7
• MDL Number: MFCD19982775
• PubChem SID: 162030776
• PubChem CID: 71299021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0776803
• LogD (pH = 7.4): -0.78488237
• Log P: 0.8344886
• Molar Refractivity: 75.5213 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%