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

C14H15ClN2O2 — CID 63146879

IUPAC1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-4-3-10(8-16)7-11(12)15/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyWICLJZCDOVOCJV-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.90
Rot. Bonds3

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

1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63146879) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63146879
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-4-3-10(8-16)7-11(12)15/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyWICLJZCDOVOCJV-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63146879) is 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is WICLJZCDOVOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-4-3-10(8-16)7-11(12)15/h3-4,7H,2,5-6,9H2,1H3,(H,18,19).
What are the key properties of 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).