1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

C14H15Cl2NO3 — CID 83076119

IUPAC1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-2-14(13(19)20)6-3-7-17(14)12(18)9-4-5-10(15)11(16)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyMNCQPNOUZSKKCI-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.46
Rot. Bonds3

About 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83076119) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83076119
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-2-14(13(19)20)6-3-7-17(14)12(18)9-4-5-10(15)11(16)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyMNCQPNOUZSKKCI-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977027
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
2-ethyl-1-(1,7-naphthyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 146145461
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(2,5-dimethylpyrazole-3-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075103
2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
1-(3-amino-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975988
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(1,3-dimethylpyrazole-4-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 102801358
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070726
2-ethyl-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83076124

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83076119) is 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is MNCQPNOUZSKKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-14(13(19)20)6-3-7-17(14)12(18)9-4-5-10(15)11(16)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83076119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).