tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate

• ChemBase ID: 802541
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: N1([C@@H](CCC1)C#C)C(=O)OC(C)(C)C
• Canonical SMILES: C#C[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-/m1/s1
• InChIKey: MKFYNQAKTJFISL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate
• Synonyms: 1-PYRROLIDINECARBOXYLIC ACID, 2-ETHYNYL-, 1,1-DIMETHYLETHYL ESTER, (2S)-

Database IDs

• CAS Number: 130495-08-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7839621
• LogD (pH = 7.4): 1.7839621
• Log P: 1.7839621
• Molar Refractivity: 54.4799 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: 98%