(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H15Cl2N3O4 — CID 9056655

IUPAC(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O4/c1-10-5-6-12(8-15(10)23(26)27)22-9-11(7-16(22)24)18(25)21-14-4-2-3-13(19)17(14)20/h2-6,8,11H,7,9H2,1H3,(H,21,25)/t11-/m0/s1
InChIKeyCILYNKXACDFCLL-NSHDSACASA-N
MW408.24 g/mol
LogP4.20
Rot. Bonds4

About (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056655) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056655
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Name(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O4/c1-10-5-6-12(8-15(10)23(26)27)22-9-11(7-16(22)24)18(25)21-14-4-2-3-13(19)17(14)20/h2-6,8,11H,7,9H2,1H3,(H,21,25)/t11-/m0/s1
InChIKeyCILYNKXACDFCLL-NSHDSACASA-N
XLogP4.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-1-(4-methyl-3-nitrophenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9056660
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
(3S)-N-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056673
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(3S)-1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51935639
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082308
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
(3S)-N-(2-bromophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7449865
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056655) is (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CILYNKXACDFCLL-NSHDSACASA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c1-10-5-6-12(8-15(10)23(26)27)22-9-11(7-16(22)24)18(25)21-14-4-2-3-13(19)17(14)20/h2-6,8,11H,7,9H2,1H3,(H,21,25)/t11-/m0/s1.
What are the key properties of (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).