1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone

C13H16N2O2 — CID 131648663

IUPAC1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC3CONC3C2)cc1
InChIInChI=1S/C13H16N2O2/c1-9-2-4-10(5-3-9)13(16)15-6-11-8-17-14-12(11)7-15/h2-5,11-12,14H,6-8H2,1H3
InChIKeyYIYGZCQZMQSHQI-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.97
Rot. Bonds1

About 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone

1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone (PubChem CID 131648663) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone
PubChem CID131648663
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC3CONC3C2)cc1
InChIInChI=1S/C13H16N2O2/c1-9-2-4-10(5-3-9)13(16)15-6-11-8-17-14-12(11)7-15/h2-5,11-12,14H,6-8H2,1H3
InChIKeyYIYGZCQZMQSHQI-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone?
The IUPAC name of 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone (CID 131648663) is 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC3CONC3C2)cc1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone?
The InChIKey is YIYGZCQZMQSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-2-4-10(5-3-9)13(16)15-6-11-8-17-14-12(11)7-15/h2-5,11-12,14H,6-8H2,1H3.
What are the key properties of 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone?
1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone has a molecular weight of 232.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone is sourced from PubChem (CID 131648663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).