(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H24N2O3S — CID 120680098

IUPAC(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOc1ccc(-c2nc(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cs2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-25-17-7-5-14(6-8-17)18-21-16(12-26-18)11-22-10-15-4-3-9-20(15,13-22)19(23)24/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,23,24)/t15-,20+/m0/s1
InChIKeyFYJWHRJSSSRYGO-MGPUTAFESA-N
MW372.49 g/mol
LogP3.90
Rot. Bonds6

About (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680098) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680098
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOc1ccc(-c2nc(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cs2)cc1
InChIInChI=1S/C20H24N2O3S/c1-2-25-17-7-5-14(6-8-17)18-21-16(12-26-18)11-22-10-15-4-3-9-20(15,13-22)19(23)24/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,23,24)/t15-,20+/m0/s1
InChIKeyFYJWHRJSSSRYGO-MGPUTAFESA-N
XLogP3.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78788253
(3aS,6aR)-2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680709
(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-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
8-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 55591032
(3aS,6aR)-2-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070625
(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680608
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aS,6aR)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680489

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680098) is (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCOc1ccc(-c2nc(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cs2)cc1.
What is the InChIKey of (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FYJWHRJSSSRYGO-MGPUTAFESA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-25-17-7-5-14(6-8-17)18-21-16(12-26-18)11-22-10-15-4-3-9-20(15,13-22)19(23)24/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,23,24)/t15-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).