tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate

C18H25F2NO4S — CID 163297752

IUPACtert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC1CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25F2NO4S/c1-13-11-21(16(22)25-17(2,3)4)12-14(13)10-18(19,20)26(23,24)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyHSVAYPJKXKFLFW-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 163297752) has the molecular formula C18H25F2NO4S and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID163297752
Molecular FormulaC18H25F2NO4S
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Nametert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC1CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25F2NO4S/c1-13-11-21(16(22)25-17(2,3)4)12-14(13)10-18(19,20)26(23,24)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyHSVAYPJKXKFLFW-UHFFFAOYSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
Tert-butyl (5,5-difluoro-5-(phenylsulfonyl)pentyl)carbamate
CID 163297722
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
Tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
CID 18374747
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764
tert-Butyl 4-(((4-fluorophenyl)sulfonyl)methyl)piperidine-1-carboxylate
CID 18538564
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 3-[difluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978364
1-(tert-Butoxycarbonyl)-4-[(2-fluorophenylsulfinyl)methyl)piperidine
CID 22248361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate (CID 163297752) is tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC1CC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is HSVAYPJKXKFLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO4S/c1-13-11-21(16(22)25-17(2,3)4)12-14(13)10-18(19,20)26(23,24)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).