tert-butyl 2-formylpiperidine-1-carboxylate

• ChemBase ID: 44529
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1C(C=O)CCCC1)OC(C)(C)C
• Canonical SMILES: O=CC1CCCCN1C(=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
• InChIKey: KZNDGAGWQPGYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-formylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-formylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 2-formyltetrahydro-1(2H)-pyridinecarboxylate; 1-BOC-2-PIPERIDINECARBALDEHYDE; 1-N-Boc-2-Formylpiperidine

Database IDs

• CAS Number: 157634-02-1
• MDL Number: MFCD02179021
• PubChem SID: 162049292
• PubChem CID: 10656219

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 - 86 °C @ 0.06 mm Hg; 85-86°C/0.06mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%