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

C14H15ClN2O2 — CID 83070335

IUPAC1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)7-4-8-17(14)12-6-3-5-11(15)10(12)9-16/h3,5-6H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyOSJNOXKHAPIOFF-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.05
Rot. Bonds3

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

1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83070335) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83070335
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)7-4-8-17(14)12-6-3-5-11(15)10(12)9-16/h3,5-6H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyOSJNOXKHAPIOFF-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83070335) is 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1cccc(Cl)c1C#N.
What is the InChIKey of 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is OSJNOXKHAPIOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)7-4-8-17(14)12-6-3-5-11(15)10(12)9-16/h3,5-6H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-cyanophenyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).