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

C21H24N2O3 — CID 95803986

IUPAC(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1cccc(CN2C[C@@H]3C(c4ccccc4)=NO[C@@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-24-10-11-25-18-9-5-6-16(12-18)13-23-14-19-20(15-23)26-22-21(19)17-7-3-2-4-8-17/h2-9,12,19-20H,10-11,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyPKFBKRJLUQXBNT-VQTJNVASSA-N
MW352.43 g/mol
LogP2.95
Rot. Bonds7

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

(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803986) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803986
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1cccc(CN2C[C@@H]3C(c4ccccc4)=NO[C@@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-24-10-11-25-18-9-5-6-16(12-18)13-23-14-19-20(15-23)26-22-21(19)17-7-3-2-4-8-17/h2-9,12,19-20H,10-11,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyPKFBKRJLUQXBNT-VQTJNVASSA-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'}

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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
(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803911
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
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
(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
(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803977
3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223702
5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71448083
(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134811134
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
CID 171330719

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 95803986) is (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COCCOc1cccc(CN2C[C@@H]3C(c4ccccc4)=NO[C@@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is PKFBKRJLUQXBNT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-24-10-11-25-18-9-5-6-16(12-18)13-23-14-19-20(15-23)26-22-21(19)17-7-3-2-4-8-17/h2-9,12,19-20H,10-11,13-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aR,6aS)-5-[[3-(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 (3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).