tert-butyl 3-(prop-2-yn-1-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 802830
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: N1(CC(CC1)CC#C)C(=O)OC(C)(C)C
• Canonical SMILES: C#CCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
• InChIKey: NHWWHIAYSRTQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(prop-2-yn-1-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(prop-2-yn-1-yl)pyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(PROP-2-YNYL)PYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9430674
• LogD (pH = 7.4): 1.9430674
• Log P: 1.9430674
• Molar Refractivity: 59.3647 cm^3
• Polarizability: 22.908937 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%