tert-butyl (2S)-2-formylpiperidine-1-carboxylate

• ChemBase ID: 811047
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1CCN([C@@H](C1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h8-9H,4-7H2,1-3H3/t9-/m0/s1
• InChIKey: KZNDGAGWQPGYTB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-formylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-formylpiperidine-1-carboxylate
• Synonyms: (S)-2-FORMYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 150521-32-7

CALCULATED PROPERTIES

• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.942019
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.472004
• LogD (pH = 7.4): 1.472004
• Log P: 1.472004
• Molar Refractivity: 56.735 cm^3
• Polarizability: 22.264418 Å^3

PROPERTIES

Product Information

• Purity: 98%