(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid

C20H17ClF5NO5S — CID 175360918

IUPAC(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]1(Cc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(16(14)23)10-19(9-12-5-2-1-3-6-12)17(15(22)11-27(19)18(28)29)32-33(30,31)20(24,25)26/h1-8,15,17H,9-11H2,(H,28,29)/t15-,17+,19-/m0/s1
InChIKeyCWZSHULNFLNFSR-WDYCEAGBSA-N
MW513.87 g/mol
LogP4.57
Rot. Bonds6

About (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid

(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid (PubChem CID 175360918) has the molecular formula C20H17ClF5NO5S and a molecular weight of 513.87 g/mol. Its IUPAC name is (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid
PubChem CID175360918
Molecular FormulaC20H17ClF5NO5S
Molecular Weight513.87 g/mol
Exact Mass513.04
IUPAC Name(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]1(Cc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(16(14)23)10-19(9-12-5-2-1-3-6-12)17(15(22)11-27(19)18(28)29)32-33(30,31)20(24,25)26/h1-8,15,17H,9-11H2,(H,28,29)/t15-,17+,19-/m0/s1
InChIKeyCWZSHULNFLNFSR-WDYCEAGBSA-N
XLogP4.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 175170052
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408
4-[(3-chloro-2-fluorophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 102857072
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 121416136
N-benzyl-2-[(3-chloro-2-fluorophenyl)methylamino]acetamide
CID 115695815

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid (CID 175360918) is (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]1(Cc1ccccc1)Cc1cccc(Cl)c1F.
What is the InChIKey of (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is CWZSHULNFLNFSR-WDYCEAGBSA-N. The full InChI is InChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(16(14)23)10-19(9-12-5-2-1-3-6-12)17(15(22)11-27(19)18(28)29)32-33(30,31)20(24,25)26/h1-8,15,17H,9-11H2,(H,28,29)/t15-,17+,19-/m0/s1.
What are the key properties of (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid?
(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 513.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175360918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).