(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C20H20BrN3O4 — CID 51935716

IUPAC(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C20H20BrN3O4/c1-13(14-6-5-7-16(10-14)24(27)28)22(2)20(26)15-11-19(25)23(12-15)18-9-4-3-8-17(18)21/h3-10,13,15H,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyTYYIRNICFRSZCM-HIFRSBDPSA-N
MW446.30 g/mol
LogP3.93
Rot. Bonds5

About (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51935716) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51935716
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C20H20BrN3O4/c1-13(14-6-5-7-16(10-14)24(27)28)22(2)20(26)15-11-19(25)23(12-15)18-9-4-3-8-17(18)21/h3-10,13,15H,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyTYYIRNICFRSZCM-HIFRSBDPSA-N
XLogP3.93
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
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

1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 51222532
1-(2-bromophenyl)-N-cyclopropyl-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55733249
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697723
1-(2-bromophenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952625
1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952700
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46581652
1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 24624701
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
1-(2-bromophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46582372
1-(2-bromophenyl)-5-oxo-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 46671576

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 51935716) is (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TYYIRNICFRSZCM-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-13(14-6-5-7-16(10-14)24(27)28)22(2)20(26)15-11-19(25)23(12-15)18-9-4-3-8-17(18)21/h3-10,13,15H,11-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51935716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).