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

C22H25FN2O4 — CID 95803970

IUPAC(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@@H]3C(c4ccccc4F)=NO[C@@H]3C2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-26-9-10-28-19-8-7-15(11-20(19)27-2)12-25-13-17-21(14-25)29-24-22(17)16-5-3-4-6-18(16)23/h3-8,11,17,21H,9-10,12-14H2,1-2H3/t17-,21+/m0/s1
InChIKeyVJZZKAWLTLRZGT-LAUBAEHRSA-N
MW400.45 g/mol
LogP3.09
Rot. Bonds8

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

(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803970) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803970
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2C[C@@H]3C(c4ccccc4F)=NO[C@@H]3C2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-26-9-10-28-19-8-7-15(11-20(19)27-2)12-25-13-17-21(14-25)29-24-22(17)16-5-3-4-6-18(16)23/h3-8,11,17,21H,9-10,12-14H2,1-2H3/t17-,21+/m0/s1
InChIKeyVJZZKAWLTLRZGT-LAUBAEHRSA-N
XLogP3.09
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803979
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
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
2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
CID 156611428
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azepan-4-yl]acetamide
CID 129458771

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (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) is (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COCCOc1ccc(CN2C[C@@H]3C(c4ccccc4F)=NO[C@@H]3C2)cc1OC.
What is the InChIKey of (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is VJZZKAWLTLRZGT-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-26-9-10-28-19-8-7-15(11-20(19)27-2)12-25-13-17-21(14-25)29-24-22(17)16-5-3-4-6-18(16)23/h3-8,11,17,21H,9-10,12-14H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 400.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).