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

C16H22N2O3S — CID 120682933

IUPAC(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(CCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1
InChIInChI=1S/C16H22N2O3S/c1-11-17-13(9-22-11)5-2-6-14(19)18-8-12-4-3-7-16(12,10-18)15(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)/t12-,16+/m0/s1
InChIKeyZALHZEYHRFIFMP-BLLLJJGKSA-N
MW322.43 g/mol
LogP2.49
Rot. Bonds5

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

(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682933) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682933
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(CCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1
InChIInChI=1S/C16H22N2O3S/c1-11-17-13(9-22-11)5-2-6-14(19)18-8-12-4-3-7-16(12,10-18)15(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)/t12-,16+/m0/s1
InChIKeyZALHZEYHRFIFMP-BLLLJJGKSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[4-(2,5-dimethylthiophen-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682935
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683478
1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
(3aS,6aR)-2-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681881
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254800
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459
(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682522
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 96529429
2-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]morpholin-2-yl]acetic acid
CID 120527590

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682933) is (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc(CCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1.
What is the InChIKey of (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZALHZEYHRFIFMP-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-17-13(9-22-11)5-2-6-14(19)18-8-12-4-3-7-16(12,10-18)15(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 2.49, 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-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).