(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H19NO4S — CID 120682311

IUPAC(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C16H19NO4S/c18-12(13-4-2-8-22-13)5-6-14(19)17-9-11-3-1-7-16(11,10-17)15(20)21/h2,4,8,11H,1,3,5-7,9-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyNOCKNAICUFXAIO-MEDUHNTESA-N
MW321.40 g/mol
LogP2.42
Rot. Bonds5

About (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682311) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682311
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C16H19NO4S/c18-12(13-4-2-8-22-13)5-6-14(19)17-9-11-3-1-7-16(11,10-17)15(20)21/h2,4,8,11H,1,3,5-7,9-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyNOCKNAICUFXAIO-MEDUHNTESA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684023
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683857
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(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
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683478
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 154789923
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
(3aS,6aR)-2-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683431

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682311) is (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1.
What is the InChIKey of (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NOCKNAICUFXAIO-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19NO4S/c18-12(13-4-2-8-22-13)5-6-14(19)17-9-11-3-1-7-16(11,10-17)15(20)21/h2,4,8,11H,1,3,5-7,9-10H2,(H,20,21)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.42, 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-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).