(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C15H16F3NO4S — CID 59424870

IUPAC(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)10-4-6-11(7-5-10)24(22,23)19-12-3-1-2-9(12)8-13(19)14(20)21/h4-7,9,12-13H,1-3,8H2,(H,20,21)/t9-,12-,13-/m1/s1
InChIKeyHHICXBCGFSXXJF-OASPWFOLSA-N
MW363.36 g/mol
LogP2.72
Rot. Bonds3

About (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59424870) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59424870
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)10-4-6-11(7-5-10)24(22,23)19-12-3-1-2-9(12)8-13(19)14(20)21/h4-7,9,12-13H,1-3,8H2,(H,20,21)/t9-,12-,13-/m1/s1
InChIKeyHHICXBCGFSXXJF-OASPWFOLSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 59424870) is (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is O=C(O)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is HHICXBCGFSXXJF-OASPWFOLSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c16-15(17,18)10-4-6-11(7-5-10)24(22,23)19-12-3-1-2-9(12)8-13(19)14(20)21/h4-7,9,12-13H,1-3,8H2,(H,20,21)/t9-,12-,13-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59424870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).