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

C17H20F3NO3S — CID 120679926

IUPAC(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1SC(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c1-24-13-5-4-11(7-14(13)25-17(18,19)20)8-21-9-12-3-2-6-16(12,10-21)15(22)23/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyBQURDCGDXRGLMN-BLLLJJGKSA-N
MW375.41 g/mol
LogP3.99
Rot. Bonds5

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

(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679926) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679926
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1SC(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c1-24-13-5-4-11(7-14(13)25-17(18,19)20)8-21-9-12-3-2-6-16(12,10-21)15(22)23/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyBQURDCGDXRGLMN-BLLLJJGKSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045260
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045074
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aR,7aR)-2-[(4-methoxy-3-methylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336144

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679926) is (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1SC(F)(F)F.
What is the InChIKey of (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BQURDCGDXRGLMN-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c1-24-13-5-4-11(7-14(13)25-17(18,19)20)8-21-9-12-3-2-6-16(12,10-21)15(22)23/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,22,23)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 3.99, 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-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).