[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone

C17H19N3O3 — CID 97421612

IUPAC[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C17H19N3O3/c21-16(14-9-22-12-19-14)20-8-13-4-3-6-17(13,10-20)11-23-15-5-1-2-7-18-15/h1-2,5,7,9,12-13H,3-4,6,8,10-11H2/t13-,17+/m1/s1
InChIKeyLMQDCGMFSYOCNH-DYVFJYSZSA-N
MW313.36 g/mol
LogP2.39
Rot. Bonds4

About [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 97421612) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID97421612
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone
SMILESO=C(c1cocn1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C17H19N3O3/c21-16(14-9-22-12-19-14)20-8-13-4-3-6-17(13,10-20)11-23-15-5-1-2-7-18-15/h1-2,5,7,9,12-13H,3-4,6,8,10-11H2/t13-,17+/m1/s1
InChIKeyLMQDCGMFSYOCNH-DYVFJYSZSA-N
XLogP2.39
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone (CID 97421612) is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone is O=C(c1cocn1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is LMQDCGMFSYOCNH-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16(14-9-22-12-19-14)20-8-13-4-3-6-17(13,10-20)11-23-15-5-1-2-7-18-15/h1-2,5,7,9,12-13H,3-4,6,8,10-11H2/t13-,17+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone?
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 97421612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).