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

C12H10F2N2O3 — CID 81293407

IUPAC1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CC(O)CC2C(=O)O)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c13-8-1-6(4-15)2-9(14)11(8)16-5-7(17)3-10(16)12(18)19/h1-2,7,10,17H,3,5H2,(H,18,19)
InChIKeyJPKLWGFTQOKOOR-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.86
Rot. Bonds2

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

1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 81293407) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID81293407
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(F)c(N2CC(O)CC2C(=O)O)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c13-8-1-6(4-15)2-9(14)11(8)16-5-7(17)3-10(16)12(18)19/h1-2,7,10,17H,3,5H2,(H,18,19)
InChIKeyJPKLWGFTQOKOOR-UHFFFAOYSA-N
XLogP0.86
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
1-(4-cyano-2,6-difluorophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776534
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
CID 81293789
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81051197
4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
CID 78988271
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
3,5-difluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 81294710
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 141439107

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 81293407) is 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1cc(F)c(N2CC(O)CC2C(=O)O)c(F)c1.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JPKLWGFTQOKOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-8-1-6(4-15)2-9(14)11(8)16-5-7(17)3-10(16)12(18)19/h1-2,7,10,17H,3,5H2,(H,18,19).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81293407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).