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

C17H19N3O4S — CID 120683373

IUPAC(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19N3O4S/c21-14(20-8-12-2-1-6-17(12,10-20)16(22)23)4-3-13-18-15(19-24-13)11-5-7-25-9-11/h5,7,9,12H,1-4,6,8,10H2,(H,22,23)/t12-,17+/m0/s1
InChIKeyMKCMAYYIXUKDCI-YVEFUNNKSA-N
MW361.42 g/mol
LogP2.44
Rot. Bonds5

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

(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683373) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683373
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19N3O4S/c21-14(20-8-12-2-1-6-17(12,10-20)16(22)23)4-3-13-18-15(19-24-13)11-5-7-25-9-11/h5,7,9,12H,1-4,6,8,10H2,(H,22,23)/t12-,17+/m0/s1
InChIKeyMKCMAYYIXUKDCI-YVEFUNNKSA-N
XLogP2.44
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(3S)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 119136450
1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354860
1-(3-hydroxypiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110882018
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107443
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107442
1-thiomorpholin-4-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 56813515
(2S)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholine-2-carboxylic acid
CID 129467091
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120816806
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120806649
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 154789923
1-(2-ethylmorpholin-4-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51077010

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683373) is (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCc1nc(-c2ccsc2)no1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is MKCMAYYIXUKDCI-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-14(20-8-12-2-1-6-17(12,10-20)16(22)23)4-3-13-18-15(19-24-13)11-5-7-25-9-11/h5,7,9,12H,1-4,6,8,10H2,(H,22,23)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).