1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 63144613

IUPAC1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C1
InChIInChI=1S/C16H22N2O3/c1-4-16(15(20)21)8-9-18(11-16)14(19)12-6-5-7-13(10-12)17(2)3/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,21)
InChIKeyIREVQNWQNVXGHG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.08
Rot. Bonds4

About 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63144613) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63144613
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C1
InChIInChI=1S/C16H22N2O3/c1-4-16(15(20)21)8-9-18(11-16)14(19)12-6-5-7-13(10-12)17(2)3/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,21)
InChIKeyIREVQNWQNVXGHG-UHFFFAOYSA-N
XLogP2.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63144613) is 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C1.
What is the InChIKey of 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is IREVQNWQNVXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-16(15(20)21)8-9-18(11-16)14(19)12-6-5-7-13(10-12)17(2)3/h5-7,10H,4,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).