1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C16H21N3O5 — CID 17082537

IUPAC1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C16H21N3O5/c1-3-4-7-18-10-11(8-15(18)20)16(21)17-13-6-5-12(24-2)9-14(13)19(22)23/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21)
InChIKeyCZLPIKPEBKBROQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.19
Rot. Bonds7

About 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17082537) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17082537
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C16H21N3O5/c1-3-4-7-18-10-11(8-15(18)20)16(21)17-13-6-5-12(24-2)9-14(13)19(22)23/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21)
InChIKeyCZLPIKPEBKBROQ-UHFFFAOYSA-N
XLogP2.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.19
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

1-(2-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120329
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351512
(3R)-N-(4-methoxy-2-nitrophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365035
N-(4-methoxy-2-nitrophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885973
N-(2,5-dimethoxyphenyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182581
1-butyl-N-(2,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082586
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182004
N-(4-bromo-2-chlorophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082692
N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804592
N-(4-bromo-2-methylphenyl)-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185762

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 17082537) is 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1=O.
What is the InChIKey of 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CZLPIKPEBKBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-4-7-18-10-11(8-15(18)20)16(21)17-13-6-5-12(24-2)9-14(13)19(22)23/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21).
What are the key properties of 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17082537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).