(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid

C12H10F2N2O2 — CID 126623653

IUPAC(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESN#C[C@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C12H10F2N2O2/c13-8-1-2-10(14)9(4-8)11-3-7(5-15)6-16(11)12(17)18/h1-2,4,7,11H,3,6H2,(H,17,18)/t7-,11-/m1/s1
InChIKeyYQICWOWRJZHVCW-RDDDGLTNSA-N
MW252.22 g/mol
LogP2.53
Rot. Bonds1

About (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid

(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 126623653) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID126623653
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESN#C[C@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C12H10F2N2O2/c13-8-1-2-10(14)9(4-8)11-3-7(5-15)6-16(11)12(17)18/h1-2,4,7,11H,3,6H2,(H,17,18)/t7-,11-/m1/s1
InChIKeyYQICWOWRJZHVCW-RDDDGLTNSA-N
XLogP2.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid (CID 126623653) is (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid is N#C[C@H]1C[C@H](c2cc(F)ccc2F)N(C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YQICWOWRJZHVCW-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-8-1-2-10(14)9(4-8)11-3-7(5-15)6-16(11)12(17)18/h1-2,4,7,11H,3,6H2,(H,17,18)/t7-,11-/m1/s1.
What are the key properties of (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-cyano-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).