1-tert-butyl 3-ethyl 4-aminopiperidine-1,3-dicarboxylate

• ChemBase ID: 70962
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: N1(CC(C(CC1)N)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CCC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-5-18-11(16)9-8-15(7-6-10(9)14)12(17)19-13(2,3)4/h9-10H,5-8,14H2,1-4H3
• InChIKey: ORRVKLSXTZZGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 4-aminopiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 4-aminopiperidine-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-ethyl 4-aminopiperidine-1,3-dicarboxylate

Database IDs

• CAS Number: 932035-01-3
• MDL Number: MFCD11877860
• PubChem SID: 162036670
• PubChem CID: 49760113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5153577
• LogD (pH = 7.4): -1.2679814
• Log P: 0.41154784
• Molar Refractivity: 70.5635 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%