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

C19H19N3O5 — CID 9004968

IUPAC(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C19H19N3O5/c1-12-3-4-14(10-17(12)22(25)26)20-19(24)13-9-18(23)21(11-13)15-5-7-16(27-2)8-6-15/h3-8,10,13H,9,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyNZRKABMFCGCMPF-ZDUSSCGKSA-N
MW369.38 g/mol
LogP2.90
Rot. Bonds5

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

(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9004968) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9004968
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C19H19N3O5/c1-12-3-4-14(10-17(12)22(25)26)20-19(24)13-9-18(23)21(11-13)15-5-7-16(27-2)8-6-15/h3-8,10,13H,9,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyNZRKABMFCGCMPF-ZDUSSCGKSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.90
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'}

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Related Compounds

(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)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056123
N-(4-ethyl-3-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785663
(3R)-N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7316360
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35504330
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
N-(4-acetamido-3-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46578612
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9004968) is (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NZRKABMFCGCMPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12-3-4-14(10-17(12)22(25)26)20-19(24)13-9-18(23)21(11-13)15-5-7-16(27-2)8-6-15/h3-8,10,13H,9,11H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).