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

C11H14F3NO3S — CID 120682757

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

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Related Compounds

(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682356
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683154
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588
(3aS,6aR)-2-[3-(cyclopropylmethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682096
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749

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).