(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

C14H19NO3 — CID 155671104

IUPAC(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESCOc1ccc([C@H]2OC[C@@H]3CC(OC)CN32)cc1
InChIInChI=1S/C14H19NO3/c1-16-12-5-3-10(4-6-12)14-15-8-13(17-2)7-11(15)9-18-14/h3-6,11,13-14H,7-9H2,1-2H3/t11-,13?,14+/m0/s1
InChIKeyVJDFIFYTLAQVJG-JDZGAICCSA-N
MW249.31 g/mol
LogP1.81
Rot. Bonds3

About (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 155671104) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID155671104
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESCOc1ccc([C@H]2OC[C@@H]3CC(OC)CN32)cc1
InChIInChI=1S/C14H19NO3/c1-16-12-5-3-10(4-6-12)14-15-8-13(17-2)7-11(15)9-18-14/h3-6,11,13-14H,7-9H2,1-2H3/t11-,13?,14+/m0/s1
InChIKeyVJDFIFYTLAQVJG-JDZGAICCSA-N
XLogP1.81
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734609
(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414570
3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15202863
4-(4-methoxyphenyl)-2-methyloxolane
CID 173252493
3-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 142734620
(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
CID 100945532
(2S,4S)-2-(4-methoxyphenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
CID 102477659
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
2-(4-methoxyphenyl)-3-nitroso-1,3-oxazolidine
CID 101429995
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-[(3R,5S)-5-(4-methoxyphenyl)oxolan-3-yl]ethanol
CID 134960360

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (CID 155671104) is (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is COc1ccc([C@H]2OC[C@@H]3CC(OC)CN32)cc1.
What is the InChIKey of (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is VJDFIFYTLAQVJG-JDZGAICCSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-12-5-3-10(4-6-12)14-15-8-13(17-2)7-11(15)9-18-14/h3-6,11,13-14H,7-9H2,1-2H3/t11-,13?,14+/m0/s1.
What are the key properties of (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 249.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 155671104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).