4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid

C16H22N2O3 — CID 63175319

IUPAC4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyJAUYZEFDYTXOGM-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.94
Rot. Bonds5

About 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid

4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 63175319) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID63175319
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyJAUYZEFDYTXOGM-UHFFFAOYSA-N
XLogP1.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 63175273
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107029365
[3-(diethylamino)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 63175158
(2,6-dichloro-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63165448
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
4-[3-(diethylamino)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 103709456
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid (CID 63175319) is 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid is CCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is JAUYZEFDYTXOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid?
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 63175319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).