[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C20H15Cl2N3O7 — CID 40878032

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15Cl2N3O7/c21-13-3-6-15(16(22)8-13)19(28)23-24-9-12(7-18(24)27)20(29)32-10-17(26)11-1-4-14(5-2-11)25(30)31/h1-6,8,12H,7,9-10H2,(H,23,28)/t12-/m1/s1
InChIKeyGRYAZVXBBVVNAC-GFCCVEGCSA-N
MW480.26 g/mol
LogP2.82
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 40878032) has the molecular formula C20H15Cl2N3O7 and a molecular weight of 480.26 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID40878032
Molecular FormulaC20H15Cl2N3O7
Molecular Weight480.26 g/mol
Exact Mass479.03
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15Cl2N3O7/c21-13-3-6-15(16(22)8-13)19(28)23-24-9-12(7-18(24)27)20(29)32-10-17(26)11-1-4-14(5-2-11)25(30)31/h1-6,8,12H,7,9-10H2,(H,23,28)/t12-/m1/s1
InChIKeyGRYAZVXBBVVNAC-GFCCVEGCSA-N
XLogP2.82
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878026
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 98106970
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878155
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878074
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 41137284
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579234
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580586
[2-(2,6-diethylanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579787
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579014
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281773
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 40878032) is [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GRYAZVXBBVVNAC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15Cl2N3O7/c21-13-3-6-15(16(22)8-13)19(28)23-24-9-12(7-18(24)27)20(29)32-10-17(26)11-1-4-14(5-2-11)25(30)31/h1-6,8,12H,7,9-10H2,(H,23,28)/t12-/m1/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 480.26 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40878032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).