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

C14H16F3N3O3S — CID 122094312

IUPAC(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC(c1nccs1)C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H16F3N3O3S/c15-14(16,17)9(10-18-4-5-24-10)19-12(23)20-6-8-2-1-3-13(8,7-20)11(21)22/h4-5,8-9H,1-3,6-7H2,(H,19,23)(H,21,22)/t8-,9?,13+/m0/s1
InChIKeyWSUMIXZBGTUIQH-JKPBMWFBSA-N
MW363.36 g/mol
LogP2.64
Rot. Bonds3

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

(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122094312) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122094312
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC(c1nccs1)C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H16F3N3O3S/c15-14(16,17)9(10-18-4-5-24-10)19-12(23)20-6-8-2-1-3-13(8,7-20)11(21)22/h4-5,8-9H,1-3,6-7H2,(H,19,23)(H,21,22)/t8-,9?,13+/m0/s1
InChIKeyWSUMIXZBGTUIQH-JKPBMWFBSA-N
XLogP2.64
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aR)-2-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122004711
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 136548965
(3aS,6aR)-2-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094902
(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089433
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(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-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015437
(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005702

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122094312) is (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC(c1nccs1)C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WSUMIXZBGTUIQH-JKPBMWFBSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c15-14(16,17)9(10-18-4-5-24-10)19-12(23)20-6-8-2-1-3-13(8,7-20)11(21)22/h4-5,8-9H,1-3,6-7H2,(H,19,23)(H,21,22)/t8-,9?,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122094312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).