tert-butyl N-[1-(2-fluorobenzenesulfonyl)pyrrolidin-2-yl]carbamate

• ChemBase ID: 244190
• Molecular Formular: C15H21FN2O4S
• Molecular Mass: 344.4016432
• Monoisotopic Mass: 344.12060638
• SMILES: S(=O)(=O)(N1C(NC(=O)OC(C)(C)C)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCN1S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C15H21FN2O4S/c1-15(2,3)22-14(19)17-13-9-6-10-18(13)23(20,21)12-8-5-4-7-11(12)16/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,17,19)
• InChIKey: GFJYDFXZQZUJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-fluorobenzenesulfonyl)pyrrolidin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-fluorobenzenesulfonyl)pyrrolidin-2-yl]carbamate
• Synonyms: tert-butyl N-[1-(2-fluorobenzenesulfonyl)pyrrolidin-2-yl]carbamate

Database IDs

• MDL Number: MFCD22628469
• PubChem SID: 164300100
• PubChem CID: 71757442

CALCULATED PROPERTIES

• Acid pKa: 12.308394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3674183
• LogD (pH = 7.4): 2.3674135
• Log P: 2.3674183
• Molar Refractivity: 83.4375 cm^3
• Polarizability: 33.13528 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%