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

C14H18N2O2 — CID 56648770

IUPAC3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1ccc(CC2=NOC3CN(C)CC23)cc1
InChIInChI=1S/C14H18N2O2/c1-16-8-12-13(15-18-14(12)9-16)7-10-3-5-11(17-2)6-4-10/h3-6,12,14H,7-9H2,1-2H3
InChIKeyNIMPWROAHBNIDJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds3

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

3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 56648770) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID56648770
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1ccc(CC2=NOC3CN(C)CC23)cc1
InChIInChI=1S/C14H18N2O2/c1-16-8-12-13(15-18-14(12)9-16)7-10-3-5-11(17-2)6-4-10/h3-6,12,14H,7-9H2,1-2H3
InChIKeyNIMPWROAHBNIDJ-UHFFFAOYSA-N
XLogP1.55
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 56648770) is 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COc1ccc(CC2=NOC3CN(C)CC23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is NIMPWROAHBNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-8-12-13(15-18-14(12)9-16)7-10-3-5-11(17-2)6-4-10/h3-6,12,14H,7-9H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 246.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 56648770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).