tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate

• ChemBase ID: 801254
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CC#C
• Canonical SMILES: C#CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO2/c1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
• InChIKey: CHTFWVDBUXUMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(prop-2-yn-1-yl)piperidine-1-carboxylate
• Synonyms: 1-PIPERIDINECARBOXYLIC ACID, 4-(2-PROPYN-1-YL)-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 301185-41-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3096824
• LogD (pH = 7.4): 2.3096824
• Log P: 2.3096824
• Molar Refractivity: 64.0427 cm^3
• Polarizability: 24.748219 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%