1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C13H17N3O5 — CID 63146675

IUPAC1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-3-14-7-9(16(20)21)6-10(14)11(17)15-5-4-13(2,8-15)12(18)19/h6-7H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyISICKPTZTVGWNP-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.35
Rot. Bonds4

About 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146675) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146675
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-3-14-7-9(16(20)21)6-10(14)11(17)15-5-4-13(2,8-15)12(18)19/h6-7H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyISICKPTZTVGWNP-UHFFFAOYSA-N
XLogP1.35
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.35
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'}

Analyze 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
1-(4-amino-1-ethylpyrrole-2-carbonyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317446
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146174

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146675) is 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ISICKPTZTVGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-14-7-9(16(20)21)6-10(14)11(17)15-5-4-13(2,8-15)12(18)19/h6-7H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).