tert-butyl 4-methylidenepiperidine-1-carboxylate

• ChemBase ID: 67315
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(CCC(=C)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=C)CC1)OC(C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h1,5-8H2,2-4H3
• InChIKey: PDTZMULNKGUIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methylidenepiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methylidenepiperidine-1-carboxylate
• Synonyms: N-Boc-4-Methylenepiperidine; tert-butyl 4-methylidenepiperidine-1-carboxylate; tert-Butyl 4-methylenepiperidine-1-carboxylate; 4-Methylenepiperidine, N-BOC protected 97%; 4-Methylene-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 159635-49-1
• MDL Number: MFCD01632522
• PubChem SID: 162033051
• PubChem CID: 2756808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.880054
• LogD (pH = 7.4): 1.880054
• Log P: 1.880054
• Molar Refractivity: 56.1566 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): 2.903

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%