Skip to content

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

C11H14F3NO3S — CID 120682757

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CSC(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19-5-8(16)15-4-7-2-1-3-10(7,6-15)9(17)18/h7H,1-6H2,(H,17,18)/t7-,10+/m0/s1
InChIKeyGMBFIGCULUXLDZ-OIBJUYFYSA-N
MW297.30 g/mol
LogP1.95
Rot. Bonds3

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

(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682757) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682757
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CSC(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)19-5-8(16)15-4-7-2-1-3-10(7,6-15)9(17)18/h7H,1-6H2,(H,17,18)/t7-,10+/m0/s1
InChIKeyGMBFIGCULUXLDZ-OIBJUYFYSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682757) is (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CSC(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is GMBFIGCULUXLDZ-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c12-11(13,14)19-5-8(16)15-4-7-2-1-3-10(7,6-15)9(17)18/h7H,1-6H2,(H,17,18)/t7-,10+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.