tert-butyl 3-amino-3-ethylpiperidine-1-carboxylate

• ChemBase ID: 87500
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N1(C(=O)OC(C)(C)C)CC(CC)(N)CCC1
• Canonical SMILES: CCC1(N)CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-5-12(13)7-6-8-14(9-12)10(15)16-11(2,3)4/h5-9,13H2,1-4H3
• InChIKey: SSUDXAJZFRPCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-ethylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-3-ethylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-amino-3-ethylpiperidine-1-carboxylate; 3-Amino-3-ethylpiperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104544
• PubChem CID: 44119295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4429264
• LogD (pH = 7.4): -0.6716187
• Log P: 1.5619944
• Molar Refractivity: 64.0117 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant