3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C14H16N2O5 — CID 63146682

IUPAC3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N2O5/c1-2-14(13(18)19)7-8-15(9-14)12(17)10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeyKVENKFATIUUKHA-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds4

About 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146682) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63146682
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N2O5/c1-2-14(13(18)19)7-8-15(9-14)12(17)10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeyKVENKFATIUUKHA-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
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

3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146284
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175382
4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 63125322
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282
3-ethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 104772680
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 63146682) is 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KVENKFATIUUKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-14(13(18)19)7-8-15(9-14)12(17)10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,18,19).
What are the key properties of 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).