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

C21H23ClF2N2O4S — CID 154617141

IUPACbenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H23ClF2N2O4S/c1-2-31(28,29)25-20-17(23)12-26(21(27)30-13-14-7-4-3-5-8-14)18(20)11-15-9-6-10-16(22)19(15)24/h3-10,17-18,20,25H,2,11-13H2,1H3/t17-,18-,20-/m0/s1
InChIKeyNAFVIVNSKQWSKR-BJLQDIEVSA-N
MW472.94 g/mol
LogP3.69
Rot. Bonds7

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

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 154617141) has the molecular formula C21H23ClF2N2O4S and a molecular weight of 472.94 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
PubChem CID154617141
Molecular FormulaC21H23ClF2N2O4S
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Namebenzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H23ClF2N2O4S/c1-2-31(28,29)25-20-17(23)12-26(21(27)30-13-14-7-4-3-5-8-14)18(20)11-15-9-6-10-16(22)19(15)24/h3-10,17-18,20,25H,2,11-13H2,1H3/t17-,18-,20-/m0/s1
InChIKeyNAFVIVNSKQWSKR-BJLQDIEVSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
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
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
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
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
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate (CID 154617141) is benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)OCc2ccccc2)[C@H]1Cc1cccc(Cl)c1F.
What is the InChIKey of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is NAFVIVNSKQWSKR-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H23ClF2N2O4S/c1-2-31(28,29)25-20-17(23)12-26(21(27)30-13-14-7-4-3-5-8-14)18(20)11-15-9-6-10-16(22)19(15)24/h3-10,17-18,20,25H,2,11-13H2,1H3/t17-,18-,20-/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 472.94 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 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]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 154617141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).