(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C20H21ClFN3O5S — CID 121347018

IUPAC(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)c1cccc(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1N
InChIInChI=1S/C20H21ClFN3O5S/c1-2-31(29,30)16-5-3-4-15(17(16)23)25-7-6-20(28,19(25)27)18(26)24-11-12-8-13(21)10-14(22)9-12/h3-5,8-10,28H,2,6-7,11,23H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyHIQKFTOSKRYAOX-HXUWFJFHSA-N
MW469.92 g/mol
LogP1.64
Rot. Bonds6

About (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 121347018) has the molecular formula C20H21ClFN3O5S and a molecular weight of 469.92 g/mol. Its IUPAC name is (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID121347018
Molecular FormulaC20H21ClFN3O5S
Molecular Weight469.92 g/mol
Exact Mass469.09
IUPAC Name(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)c1cccc(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1N
InChIInChI=1S/C20H21ClFN3O5S/c1-2-31(29,30)16-5-3-4-15(17(16)23)25-7-6-20(28,19(25)27)18(26)24-11-12-8-13(21)10-14(22)9-12/h3-5,8-10,28H,2,6-7,11,23H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyHIQKFTOSKRYAOX-HXUWFJFHSA-N
XLogP1.64
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 121347018) is (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is CCS(=O)(=O)c1cccc(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1N.
What is the InChIKey of (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is HIQKFTOSKRYAOX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21ClFN3O5S/c1-2-31(29,30)16-5-3-4-15(17(16)23)25-7-6-20(28,19(25)27)18(26)24-11-12-8-13(21)10-14(22)9-12/h3-5,8-10,28H,2,6-7,11,23H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 469.92 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 121347018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).