(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid

C14H17ClF2N2O4S — CID 155025674

IUPAC(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)O)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClF2N2O4S/c1-2-24(22,23)18-13-10(16)7-19(14(20)21)11(13)6-8-4-3-5-9(15)12(8)17/h3-5,10-11,13,18H,2,6-7H2,1H3,(H,20,21)/t10-,11-,13-/m0/s1
InChIKeyCEAFBHNXDSMKFD-GVXVVHGQSA-N
MW382.82 g/mol
LogP2.03
Rot. Bonds5

About (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid

(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 155025674) has the molecular formula C14H17ClF2N2O4S and a molecular weight of 382.82 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID155025674
Molecular FormulaC14H17ClF2N2O4S
Molecular Weight382.82 g/mol
Exact Mass382.06
IUPAC Name(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)O)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClF2N2O4S/c1-2-24(22,23)18-13-10(16)7-19(14(20)21)11(13)6-8-4-3-5-9(15)12(8)17/h3-5,10-11,13,18H,2,6-7H2,1H3,(H,20,21)/t10-,11-,13-/m0/s1
InChIKeyCEAFBHNXDSMKFD-GVXVVHGQSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
CID 155026256
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617199
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-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid (CID 155025674) is (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)O)[C@H]1Cc1cccc(Cl)c1F.
What is the InChIKey of (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is CEAFBHNXDSMKFD-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H17ClF2N2O4S/c1-2-24(22,23)18-13-10(16)7-19(14(20)21)11(13)6-8-4-3-5-9(15)12(8)17/h3-5,10-11,13,18H,2,6-7H2,1H3,(H,20,21)/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid?
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 382.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155025674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).