benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate

C27H27F3N2O4S — CID 154617474

IUPACbenzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C27H27F3N2O4S/c1-2-37(34,35)31-26-23(29)16-32(27(33)36-17-18-8-4-3-5-9-18)24(26)15-20-11-7-13-22(25(20)30)19-10-6-12-21(28)14-19/h3-14,23-24,26,31H,2,15-17H2,1H3/t23-,24-,26-/m0/s1
InChIKeyQDYAJEBTVIVEIZ-GNKBHMEESA-N
MW532.58 g/mol
LogP4.84
Rot. Bonds8

About benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate

benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 154617474) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID154617474
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Namebenzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C27H27F3N2O4S/c1-2-37(34,35)31-26-23(29)16-32(27(33)36-17-18-8-4-3-5-9-18)24(26)15-20-11-7-13-22(25(20)30)19-10-6-12-21(28)14-19/h3-14,23-24,26,31H,2,15-17H2,1H3/t23-,24-,26-/m0/s1
InChIKeyQDYAJEBTVIVEIZ-GNKBHMEESA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 155040899
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 154617474) is benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QDYAJEBTVIVEIZ-GNKBHMEESA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-2-37(34,35)31-26-23(29)16-32(27(33)36-17-18-8-4-3-5-9-18)24(26)15-20-11-7-13-22(25(20)30)19-10-6-12-21(28)14-19/h3-14,23-24,26,31H,2,15-17H2,1H3/t23-,24-,26-/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 532.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154617474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).