(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C12H12F6N2O3S — CID 135149143

IUPAC(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(S(F)(F)(F)(F)F)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12F6N2O3S/c13-7-4-10(20(6-7)12(22)23)11(21)19-8-2-1-3-9(5-8)24(14,15,16,17)18/h1-3,5,7,10H,4,6H2,(H,19,21)(H,22,23)/t7-,10+/m1/s1
InChIKeyTYBPCGFTZKPLKO-XCBNKYQSSA-N
MW378.29 g/mol
LogP4.37
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 135149143) has the molecular formula C12H12F6N2O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID135149143
Molecular FormulaC12H12F6N2O3S
Molecular Weight378.29 g/mol
Exact Mass378.05
IUPAC Name(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(S(F)(F)(F)(F)F)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12F6N2O3S/c13-7-4-10(20(6-7)12(22)23)11(21)19-8-2-1-3-9(5-8)24(14,15,16,17)18/h1-3,5,7,10H,4,6H2,(H,19,21)(H,22,23)/t7-,10+/m1/s1
InChIKeyTYBPCGFTZKPLKO-XCBNKYQSSA-N
XLogP4.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 135149143) is (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is TYBPCGFTZKPLKO-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H12F6N2O3S/c13-7-4-10(20(6-7)12(22)23)11(21)19-8-2-1-3-9(5-8)24(14,15,16,17)18/h1-3,5,7,10H,4,6H2,(H,19,21)(H,22,23)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 378.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135149143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).