3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid

C17H21N3O6 — CID 119182636

IUPAC3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCCN(CC)C(=O)C1CCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-18(4-2)16(22)14-6-5-7-19(14)15(21)11-8-12(17(23)24)10-13(9-11)20(25)26/h8-10,14H,3-7H2,1-2H3,(H,23,24)
InChIKeyARGLOLPELYPZLY-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.77
Rot. Bonds6

About 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid

3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 119182636) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID119182636
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCCN(CC)C(=O)C1CCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-18(4-2)16(22)14-6-5-7-19(14)15(21)11-8-12(17(23)24)10-13(9-11)20(25)26/h8-10,14H,3-7H2,1-2H3,(H,23,24)
InChIKeyARGLOLPELYPZLY-UHFFFAOYSA-N
XLogP1.77
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.77
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-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854
(2R)-1-(3,4-difluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196086
(2R)-N,N-diethyl-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 95196009
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
1-[4-(aminomethyl)benzoyl]-N,N-diethylpyrrolidine-2-carboxamide;hydrochloride
CID 119305873
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
5-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821447
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid (CID 119182636) is 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid is CCN(CC)C(=O)C1CCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is ARGLOLPELYPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-18(4-2)16(22)14-6-5-7-19(14)15(21)11-8-12(17(23)24)10-13(9-11)20(25)26/h8-10,14H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid?
3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 363.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119182636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).