3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C13H16N2O2 — CID 56648687

IUPAC3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1ccc(C2=NOC3CN(C)CC23)cc1
InChIInChI=1S/C13H16N2O2/c1-15-7-11-12(8-15)17-14-13(11)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyQSEQTQWKHYQGKG-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.36
Rot. Bonds2

About 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 56648687) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID56648687
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1ccc(C2=NOC3CN(C)CC23)cc1
InChIInChI=1S/C13H16N2O2/c1-15-7-11-12(8-15)17-14-13(11)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyQSEQTQWKHYQGKG-UHFFFAOYSA-N
XLogP1.36
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 56648687) is 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COc1ccc(C2=NOC3CN(C)CC23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is QSEQTQWKHYQGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15-7-11-12(8-15)17-14-13(11)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 232.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 56648687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).