(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H11FN2O5S — CID 64712507

IUPAC(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11FN2O5S/c13-9-2-1-3-11(8(9)5-14)21(19,20)15-6-7(16)4-10(15)12(17)18/h1-3,7,10,16H,4,6H2,(H,17,18)/t7-,10-/m0/s1
InChIKeyPBCUAWYPEBSUCZ-XVKPBYJWSA-N
MW314.29 g/mol
LogP-0.09
Rot. Bonds3

About (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64712507) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64712507
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11FN2O5S/c13-9-2-1-3-11(8(9)5-14)21(19,20)15-6-7(16)4-10(15)12(17)18/h1-3,7,10,16H,4,6H2,(H,17,18)/t7-,10-/m0/s1
InChIKeyPBCUAWYPEBSUCZ-XVKPBYJWSA-N
XLogP-0.09
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 64712507) is (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PBCUAWYPEBSUCZ-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c13-9-2-1-3-11(8(9)5-14)21(19,20)15-6-7(16)4-10(15)12(17)18/h1-3,7,10,16H,4,6H2,(H,17,18)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).