(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C20H21NO3 — CID 11186366

IUPAC(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1cccc([C@]2(C)C[C@H]3OC[C@H](c4ccccc4)N3C2=O)c1
InChIInChI=1S/C20H21NO3/c1-20(15-9-6-10-16(11-15)23-2)12-18-21(19(20)22)17(13-24-18)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyZSYQWBCALNRNKX-GGPKGHCWSA-N
MW323.39 g/mol
LogP3.28
Rot. Bonds3

About (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 11186366) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID11186366
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1cccc([C@]2(C)C[C@H]3OC[C@H](c4ccccc4)N3C2=O)c1
InChIInChI=1S/C20H21NO3/c1-20(15-9-6-10-16(11-15)23-2)12-18-21(19(20)22)17(13-24-18)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyZSYQWBCALNRNKX-GGPKGHCWSA-N
XLogP3.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

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1-amino-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
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(3S)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 11186366) is (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is COc1cccc([C@]2(C)C[C@H]3OC[C@H](c4ccccc4)N3C2=O)c1.
What is the InChIKey of (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is ZSYQWBCALNRNKX-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(15-9-6-10-16(11-15)23-2)12-18-21(19(20)22)17(13-24-18)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18-,20+/m1/s1.
What are the key properties of (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 11186366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).