1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

C15H18ClNO4 — CID 63144862

IUPAC1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2OC)C1
InChIInChI=1S/C15H18ClNO4/c1-3-15(14(19)20)6-7-17(9-15)13(18)11-5-4-10(16)8-12(11)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyXPQQBQAQXFVGGU-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.68
Rot. Bonds4

About 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63144862) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63144862
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2OC)C1
InChIInChI=1S/C15H18ClNO4/c1-3-15(14(19)20)6-7-17(9-15)13(18)11-5-4-10(16)8-12(11)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyXPQQBQAQXFVGGU-UHFFFAOYSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-4-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 115413224
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
(3S)-1-(4-chloro-2-methoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129485552
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
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-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63144862) is 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2OC)C1.
What is the InChIKey of 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is XPQQBQAQXFVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-15(14(19)20)6-7-17(9-15)13(18)11-5-4-10(16)8-12(11)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).