1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

C17H19N3O6 — CID 16961379

IUPAC1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)CC(N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C17H19N3O6/c1-10-2-3-12(20(25)26)8-13(10)19-15(21)9-14(16(19)22)18-6-4-11(5-7-18)17(23)24/h2-3,8,11,14H,4-7,9H2,1H3,(H,23,24)
InChIKeyPOBSGQZEMBWINP-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.33
Rot. Bonds4

About 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 16961379) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID16961379
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)CC(N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C17H19N3O6/c1-10-2-3-12(20(25)26)8-13(10)19-15(21)9-14(16(19)22)18-6-4-11(5-7-18)17(23)24/h2-3,8,11,14H,4-7,9H2,1H3,(H,23,24)
InChIKeyPOBSGQZEMBWINP-UHFFFAOYSA-N
XLogP1.33
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2942972
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 98299745
1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27818551
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396
1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 16583901
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27805299
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 6471615
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 16961379) is 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1N1C(=O)CC(N2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is POBSGQZEMBWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-10-2-3-12(20(25)26)8-13(10)19-15(21)9-14(16(19)22)18-6-4-11(5-7-18)17(23)24/h2-3,8,11,14H,4-7,9H2,1H3,(H,23,24).
What are the key properties of 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 16961379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).