(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C20H21N3O5 — CID 9056123

IUPAC(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-17-8-6-16(7-9-17)22-12-14(10-19(22)24)20(25)21-15-5-4-13(2)18(11-15)23(26)27/h4-9,11,14H,3,10,12H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyNTZNZCIZEBVHLJ-AWEZNQCLSA-N
MW383.40 g/mol
LogP3.29
Rot. Bonds6

About (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056123) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056123
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-17-8-6-16(7-9-17)22-12-14(10-19(22)24)20(25)21-15-5-4-13(2)18(11-15)23(26)27/h4-9,11,14H,3,10,12H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyNTZNZCIZEBVHLJ-AWEZNQCLSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
(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-(3-chloro-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1330971
N-(4-ethyl-3-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785663
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
(3R)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988215
(3S)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988212
(3S)-N-(4-ethoxyphenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 7325492

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056123) is (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NTZNZCIZEBVHLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-28-17-8-6-16(7-9-17)22-12-14(10-19(22)24)20(25)21-15-5-4-13(2)18(11-15)23(26)27/h4-9,11,14H,3,10,12H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).