1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid

C16H22N2O3 — CID 43355562

IUPAC1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)13-9-7-12(8-10-13)15(19)18-11-5-6-14(18)16(20)21/h7-10,14H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyQIKOWFAGXVREFV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid

1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43355562) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID43355562
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)13-9-7-12(8-10-13)15(19)18-11-5-6-14(18)16(20)21/h7-10,14H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyQIKOWFAGXVREFV-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119372126
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119366172
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid (CID 43355562) is 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid is CCN(CC)c1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QIKOWFAGXVREFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-17(4-2)13-9-7-12(8-10-13)15(19)18-11-5-6-14(18)16(20)21/h7-10,14H,3-6,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).