1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H15ClN2O2 — CID 63147056

IUPAC1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyLWBGQGVOUCRNCO-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63147056) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63147056
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyLWBGQGVOUCRNCO-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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Related Compounds

1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126431
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63147056) is 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is LWBGQGVOUCRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-14(13(18)19)5-6-17(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,2,5-6,9H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(5-chloro-2-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-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).