N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide

C18H17N3O4 — CID 7255032

IUPACN-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCc1ccc(N2C[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12-5-7-15(8-6-12)20-11-14(10-17(20)22)19-18(23)13-3-2-4-16(9-13)21(24)25/h2-9,14H,10-11H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeySYIQKFHOFIKHKB-CQSZACIVSA-N
MW339.35 g/mol
LogP2.44
Rot. Bonds4

About N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide

N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 7255032) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID7255032
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCc1ccc(N2C[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12-5-7-15(8-6-12)20-11-14(10-17(20)22)19-18(23)13-3-2-4-16(9-13)21(24)25/h2-9,14H,10-11H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeySYIQKFHOFIKHKB-CQSZACIVSA-N
XLogP2.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.44
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

N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 18573380
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255372
3-fluoro-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547228
3-chloro-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547239
4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
4-methyl-3-nitro-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 18573302
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(4-nitrophenyl)acetamide
CID 7255046
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7547623
2,6-difluoro-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547250
3,4-dimethoxy-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 18573314
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide (CID 7255032) is N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide is Cc1ccc(N2C[C@H](NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is SYIQKFHOFIKHKB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-5-7-15(8-6-12)20-11-14(10-17(20)22)19-18(23)13-3-2-4-16(9-13)21(24)25/h2-9,14H,10-11H2,1H3,(H,19,23)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide?
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 339.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 7255032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).