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

C21H24N2O3 — CID 95803979

IUPAC(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-24-11-12-25-18-9-7-16(8-10-18)13-23-14-19-20(15-23)26-22-21(19)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3/t19-,20-/m1/s1
InChIKeyICJDAXZDGGMOHN-WOJBJXKFSA-N
MW352.43 g/mol
LogP2.95
Rot. Bonds7

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

(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803979) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803979
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-24-11-12-25-18-9-7-16(8-10-18)13-23-14-19-20(15-23)26-22-21(19)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3/t19-,20-/m1/s1
InChIKeyICJDAXZDGGMOHN-WOJBJXKFSA-N
XLogP2.95
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223713
(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803911
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
(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
(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803977
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
(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
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
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223702
(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,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 95803979) is (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COCCOc1ccc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is ICJDAXZDGGMOHN-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-24-11-12-25-18-9-7-16(8-10-18)13-23-14-19-20(15-23)26-22-21(19)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 352.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).