(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H18F3NO5S — CID 120679593

IUPAC(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc(OCC(F)(F)F)cc1)C2
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)10-25-12-3-5-13(6-4-12)26(23,24)20-8-11-2-1-7-15(11,9-20)14(21)22/h3-6,11H,1-2,7-10H2,(H,21,22)/t11-,15+/m0/s1
InChIKeyJYZHDAARSGGYJY-XHDPSFHLSA-N
MW393.38 g/mol
LogP2.50
Rot. Bonds5

About (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679593) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679593
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc(OCC(F)(F)F)cc1)C2
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)10-25-12-3-5-13(6-4-12)26(23,24)20-8-11-2-1-7-15(11,9-20)14(21)22/h3-6,11H,1-2,7-10H2,(H,21,22)/t11-,15+/m0/s1
InChIKeyJYZHDAARSGGYJY-XHDPSFHLSA-N
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679593) is (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc(OCC(F)(F)F)cc1)C2.
What is the InChIKey of (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JYZHDAARSGGYJY-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c17-16(18,19)10-25-12-3-5-13(6-4-12)26(23,24)20-8-11-2-1-7-15(11,9-20)14(21)22/h3-6,11H,1-2,7-10H2,(H,21,22)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).