1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid

C13H12F2N2O2 — CID 102776534

IUPAC1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2c(F)cc(C#N)cc2F)C1C(=O)O
InChIInChI=1S/C13H12F2N2O2/c1-7-2-3-17(11(7)13(18)19)12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11H,2-3H2,1H3,(H,18,19)
InChIKeyOELCBDIXLDLRHM-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.14
Rot. Bonds2

About 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid

1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776534) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776534
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2c(F)cc(C#N)cc2F)C1C(=O)O
InChIInChI=1S/C13H12F2N2O2/c1-7-2-3-17(11(7)13(18)19)12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11H,2-3H2,1H3,(H,18,19)
InChIKeyOELCBDIXLDLRHM-UHFFFAOYSA-N
XLogP2.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776534) is 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(c2c(F)cc(C#N)cc2F)C1C(=O)O.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is OELCBDIXLDLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-7-2-3-17(11(7)13(18)19)12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).