tert-butyl 3-ethynylpyrrolidine-1-carboxylate

• ChemBase ID: 289591
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: CC(C)(C)OC(=O)N1CCC(C1)C#C
• Canonical SMILES: C#CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO2/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3
• InChIKey: KTDGOUSDBBFBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-ethynylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-ethynylpyrrolidine-1-carboxylate
• Synonyms: 1-Boc-3-Ethynylpyrrolidine; 1-PYRROLIDINECARBOXYLIC ACID, 3-ETHYNYL-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 287193-00-4
• PubChem SID: 180675122
• PubChem CID: 54012212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4984988
• LogD (pH = 7.4): 1.4984988
• Log P: 1.4984988
• Molar Refractivity: 54.7637 cm^3
• Polarizability: 21.070826 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%