1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H15FN2O2 — CID 55164809

IUPAC1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H15FN2O2/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)
InChIKeyDZQKXALIUTZTHT-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 55164809) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID55164809
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H15FN2O2/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)
InChIKeyDZQKXALIUTZTHT-UHFFFAOYSA-N
XLogP2.39
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136495
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 81285251
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697
1-(4-cyano-2-pyridinyl)-4-ethylpiperidine-4-carboxylic acid
CID 63125819
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657893
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 55164809) is 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is DZQKXALIUTZTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/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-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).