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

C16H19F2NO5S — CID 122070715

IUPAC(3aS,6aR)-2-[4-(2,2-difluoroethoxy)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)cc1)C2
InChIInChI=1S/C16H19F2NO5S/c17-14(18)9-24-12-3-5-13(6-4-12)25(22,23)19-8-11-2-1-7-16(11,10-19)15(20)21/h3-6,11,14H,1-2,7-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyXUJIIPQYEFESCQ-MEDUHNTESA-N
MW375.39 g/mol
LogP2.21
Rot. Bonds6

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

(3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070715) has the molecular formula C16H19F2NO5S and a molecular weight of 375.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070715
Molecular FormulaC16H19F2NO5S
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Name(3aS,6aR)-2-[4-(2,2-difluoroethoxy)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)cc1)C2
InChIInChI=1S/C16H19F2NO5S/c17-14(18)9-24-12-3-5-13(6-4-12)25(22,23)19-8-11-2-1-7-16(11,10-19)15(20)21/h3-6,11,14H,1-2,7-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyXUJIIPQYEFESCQ-MEDUHNTESA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.21
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-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070715) is (3aS,6aR)-2-[4-(2,2-difluoroethoxy)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-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(2,2-difluoroethoxy)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)cc1)C2.
What is the InChIKey of (3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XUJIIPQYEFESCQ-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19F2NO5S/c17-14(18)9-24-12-3-5-13(6-4-12)25(22,23)19-8-11-2-1-7-16(11,10-19)15(20)21/h3-6,11,14H,1-2,7-10H2,(H,20,21)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 2.21, 6 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-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).