benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate

C20H19ClF5N3O3S — CID 177365937

IUPACbenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C20H19ClF5N3O3S/c21-14-8-4-7-13(17(14)23)9-16-18(28-33(27,31)20(24,25)26)15(22)10-29(16)19(30)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H2,27,28,31)/t15-,16-,18-,33?/m0/s1
InChIKeyCPWRDSZNFWKPSX-PRYVYLJRSA-N
MW511.90 g/mol
LogP4.82
Rot. Bonds6

About benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 177365937) has the molecular formula C20H19ClF5N3O3S and a molecular weight of 511.90 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
PubChem CID177365937
Molecular FormulaC20H19ClF5N3O3S
Molecular Weight511.90 g/mol
Exact Mass511.08
IUPAC Namebenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C20H19ClF5N3O3S/c21-14-8-4-7-13(17(14)23)9-16-18(28-33(27,31)20(24,25)26)15(22)10-29(16)19(30)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H2,27,28,31)/t15-,16-,18-,33?/m0/s1
InChIKeyCPWRDSZNFWKPSX-PRYVYLJRSA-N
XLogP4.82
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
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
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
CID 169173857
4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365834
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate (CID 177365937) is benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate is [H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F)C(F)(F)F.
What is the InChIKey of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CPWRDSZNFWKPSX-PRYVYLJRSA-N. The full InChI is InChI=1S/C20H19ClF5N3O3S/c21-14-8-4-7-13(17(14)23)9-16-18(28-33(27,31)20(24,25)26)15(22)10-29(16)19(30)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H2,27,28,31)/t15-,16-,18-,33?/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 511.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177365937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).