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

C15H17F3N2O5S — CID 122070674

IUPAC(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)nc1)C2
InChIInChI=1S/C15H17F3N2O5S/c16-15(17,18)9-25-12-4-3-11(6-19-12)26(23,24)20-7-10-2-1-5-14(10,8-20)13(21)22/h3-4,6,10H,1-2,5,7-9H2,(H,21,22)/t10-,14+/m0/s1
InChIKeyJDKUUTWRBPWHKX-IINYFYTJSA-N
MW394.37 g/mol
LogP1.90
Rot. Bonds5

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

(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070674) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070674
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)nc1)C2
InChIInChI=1S/C15H17F3N2O5S/c16-15(17,18)9-25-12-4-3-11(6-19-12)26(23,24)20-7-10-2-1-5-14(10,8-20)13(21)22/h3-4,6,10H,1-2,5,7-9H2,(H,21,22)/t10-,14+/m0/s1
InChIKeyJDKUUTWRBPWHKX-IINYFYTJSA-N
XLogP1.90
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070740
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006661
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679506

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070674) is (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)nc1)C2.
What is the InChIKey of (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JDKUUTWRBPWHKX-IINYFYTJSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c16-15(17,18)9-25-12-4-3-11(6-19-12)26(23,24)20-7-10-2-1-5-14(10,8-20)13(21)22/h3-4,6,10H,1-2,5,7-9H2,(H,21,22)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 394.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).