(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H24N2O3S — CID 120683598

IUPAC(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H24N2O3S/c1-10-12(23-14(18-10)16(2,3)4)13(20)19-8-11-6-5-7-17(11,9-19)15(21)22/h11H,5-9H2,1-4H3,(H,21,22)/t11-,17+/m0/s1
InChIKeyFYOYVIKWWRSLFJ-APPDUMDISA-N
MW336.46 g/mol
LogP3.08
Rot. Bonds2

About (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683598) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683598
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H24N2O3S/c1-10-12(23-14(18-10)16(2,3)4)13(20)19-8-11-6-5-7-17(11,9-19)15(21)22/h11H,5-9H2,1-4H3,(H,21,22)/t11-,17+/m0/s1
InChIKeyFYOYVIKWWRSLFJ-APPDUMDISA-N
XLogP3.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-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-dimethyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684014
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
[1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 49017741
(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682406
1-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 49014252
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891
(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076872
(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683199
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627451

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683598) is (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc(C(C)(C)C)sc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FYOYVIKWWRSLFJ-APPDUMDISA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10-12(23-14(18-10)16(2,3)4)13(20)19-8-11-6-5-7-17(11,9-19)15(21)22/h11H,5-9H2,1-4H3,(H,21,22)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).