(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H17N3O4 — CID 120682919

IUPAC(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(-c2cccnc2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17N3O4/c21-15(13-7-14(24-19-13)11-3-2-6-18-8-11)20-9-12-4-1-5-17(12,10-20)16(22)23/h2-3,6-8,12H,1,4-5,9-10H2,(H,22,23)/t12-,17+/m0/s1
InChIKeyXFRLKGJRSGWSCY-YVEFUNNKSA-N
MW327.34 g/mol
LogP2.06
Rot. Bonds3

About (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682919) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682919
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(-c2cccnc2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17N3O4/c21-15(13-7-14(24-19-13)11-3-2-6-18-8-11)20-9-12-4-1-5-17(12,10-20)16(22)23/h2-3,6-8,12H,1,4-5,9-10H2,(H,22,23)/t12-,17+/m0/s1
InChIKeyXFRLKGJRSGWSCY-YVEFUNNKSA-N
XLogP2.06
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683411
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891
phenyl-[4-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 166181719
(3aS,6aR)-2-(2-pyridin-3-yloxypropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683855
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone;dihydrochloride
CID 120813991
(5-pyridin-3-yl-1,2-oxazol-3-yl)-thiomorpholin-4-ylmethanone
CID 87019769
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091793
[3-(fluoromethyl)pyrrolidin-1-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 163351427
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683267

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682919) is (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1cc(-c2cccnc2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XFRLKGJRSGWSCY-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-15(13-7-14(24-19-13)11-3-2-6-18-8-11)20-9-12-4-1-5-17(12,10-20)16(22)23/h2-3,6-8,12H,1,4-5,9-10H2,(H,22,23)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).