tert-butyl (3S)-1-aminopiperidine-3-carboxylate

• ChemBase ID: 289748
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: O=C([C@@H]1CN(N)CCC1)OC(C)(C)C
• Canonical SMILES: NN1CCC[C@@H](C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)8-5-4-6-12(11)7-8/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: BXHWWPNRUOHACS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-1-aminopiperidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-1-aminopiperidine-3-carboxylate
• Synonyms: (S)-tert-Butyl 1-aminopiperidine-3-carboxylate

Database IDs

• CAS Number: 1225349-89-2
• PubChem SID: 180675279
• PubChem CID: 29939707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08145489
• LogD (pH = 7.4): 0.54266834
• Log P: 0.56085163
• Molar Refractivity: 55.9801 cm^3
• Polarizability: 22.041615 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%