(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C22H26N2O3 — CID 95803911

IUPAC(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@@H]3ON=C(c4cccc(C)c4)[C@@H]3C2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-4-3-5-18(12-16)22-20-14-24(15-21(20)27-23-22)13-17-6-8-19(9-7-17)26-11-10-25-2/h3-9,12,20-21H,10-11,13-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyZJGKHUBLIFQSFF-RTWAWAEBSA-N
MW366.46 g/mol
LogP3.26
Rot. Bonds7

About (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803911) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803911
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@@H]3ON=C(c4cccc(C)c4)[C@@H]3C2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-4-3-5-18(12-16)22-20-14-24(15-21(20)27-23-22)13-17-6-8-19(9-7-17)26-11-10-25-2/h3-9,12,20-21H,10-11,13-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyZJGKHUBLIFQSFF-RTWAWAEBSA-N
XLogP3.26
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803979
5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223713
(3aR,6aS)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803914
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223702
(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803970
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide
CID 95803926
2-[2-ethoxy-4-[[3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]phenoxy]acetamide
CID 110223707
(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803977
(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803942
(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134811134

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 95803911) is (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COCCOc1ccc(CN2C[C@@H]3ON=C(c4cccc(C)c4)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is ZJGKHUBLIFQSFF-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-4-3-5-18(12-16)22-20-14-24(15-21(20)27-23-22)13-17-6-8-19(9-7-17)26-11-10-25-2/h3-9,12,20-21H,10-11,13-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 366.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).