tert-butyl 3-methylidenepiperidine-1-carboxylate

• ChemBase ID: 65304
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: C1(=C)CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: C=C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4/h1,5-8H2,2-4H3
• InChIKey: CENNZHRFKNCIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methylidenepiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methylidenepiperidine-1-carboxylate
• Synonyms: 3-Methylene-1-piperidinecarboxylic acid tert-butyl ester; N-Boc-3-Methylenepiperidine; tert-butyl 3-methylidenepiperidine-1-carboxylate

Database IDs

• CAS Number: 276872-89-0
• MDL Number: MFCD08706141
• PubChem SID: 162031043
• PubChem CID: 11252594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0359614
• LogD (pH = 7.4): 2.0359614
• Log P: 2.0359614
• Molar Refractivity: 56.0026 cm^3
• Polarizability: 21.92043 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%