(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C20H19F3N4O7S — CID 66770776

IUPAC(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(N3CCOC3=O)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C20H19F3N4O7S/c21-20(22,23)12-5-10(26-3-4-34-18(26)31)1-2-14(12)35(32,33)11-6-13(16(28)29)27(8-11)15-7-19(15,9-24)17(25)30/h1-2,5,11,13,15H,3-4,6-8H2,(H2,25,30)(H,28,29)/t11-,13+,15?,19?/m1/s1
InChIKeyNKIKSIIMNAKZJB-IXZZWLKGSA-N
MW516.45 g/mol
LogP0.73
Rot. Bonds6

About (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770776) has the molecular formula C20H19F3N4O7S and a molecular weight of 516.45 g/mol. Its IUPAC name is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66770776
Molecular FormulaC20H19F3N4O7S
Molecular Weight516.45 g/mol
Exact Mass516.09
IUPAC Name(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(N3CCOC3=O)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C20H19F3N4O7S/c21-20(22,23)12-5-10(26-3-4-34-18(26)31)1-2-14(12)35(32,33)11-6-13(16(28)29)27(8-11)15-7-19(15,9-24)17(25)30/h1-2,5,11,13,15H,3-4,6-8H2,(H2,25,30)(H,28,29)/t11-,13+,15?,19?/m1/s1
InChIKeyNKIKSIIMNAKZJB-IXZZWLKGSA-N
XLogP0.73
TPSA171.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770776) is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(N3CCOC3=O)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NKIKSIIMNAKZJB-IXZZWLKGSA-N. The full InChI is InChI=1S/C20H19F3N4O7S/c21-20(22,23)12-5-10(26-3-4-34-18(26)31)1-2-14(12)35(32,33)11-6-13(16(28)29)27(8-11)15-7-19(15,9-24)17(25)30/h1-2,5,11,13,15H,3-4,6-8H2,(H2,25,30)(H,28,29)/t11-,13+,15?,19?/m1/s1.
What are the key properties of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 516.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).