1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid

C13H13FN2O2 — CID 79512608

IUPAC1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C13H13FN2O2/c1-13(12(17)18)5-6-16(8-13)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18)
InChIKeyAMSXLKALQAFXEF-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.00
Rot. Bonds2

About 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 79512608) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID79512608
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C13H13FN2O2/c1-13(12(17)18)5-6-16(8-13)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18)
InChIKeyAMSXLKALQAFXEF-UHFFFAOYSA-N
XLogP2.00
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
CID 78957669
1-(2-carbamoyl-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512519
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
1-(8-fluoro-2-methylquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052496
1-(2-carbamoylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147406
1-(2-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147397
5-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047657
3-methyl-1-(2-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
CID 55166923
1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013235
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid (CID 79512608) is 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2cccc(F)c2C#N)C1.
What is the InChIKey of 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AMSXLKALQAFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-13(12(17)18)5-6-16(8-13)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79512608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).