(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

C19H21NO2 — CID 102482057

IUPAC(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESCO[C@H]1C[C@H]2OC[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-21-17-12-18-20(19(17)15-10-6-3-7-11-15)16(13-22-18)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyZQCKDZUUKWQFOL-FCGDIQPGSA-N
MW295.38 g/mol
LogP3.55
Rot. Bonds3

About (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole

(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 102482057) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID102482057
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
SMILESCO[C@H]1C[C@H]2OC[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-21-17-12-18-20(19(17)15-10-6-3-7-11-15)16(13-22-18)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyZQCKDZUUKWQFOL-FCGDIQPGSA-N
XLogP3.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole with MolForge

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Related Compounds

4-Phenyl-3-[(4-phenyl-1,3-oxazolidin-3-yl)methyl]-1,3-oxazolidine
CID 85273761
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CID 166775760
(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
CID 166775870
(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10634007
carbon monoxide;1-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]ethylidenechromium
CID 10927351
carbon monoxide;1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]ethylidenechromium
CID 11069285
(3R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
CID 11241354
(3R,5S,7aS)-5-diethoxyphosphoryl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 11738863
(e)-Hexahydro-2,3-diphenylpyrrolo[2,1-b]oxazole
CID 13496559
(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
CID 101051123
(3s,7Ar)-3-phenylhexahydropyrrolo[2,1-b][1,3]oxazole
CID 101053647
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101434309

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole (CID 102482057) is (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is CO[C@H]1C[C@H]2OC[C@H](c3ccccc3)N2[C@@H]1c1ccccc1.
What is the InChIKey of (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is ZQCKDZUUKWQFOL-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H21NO2/c1-21-17-12-18-20(19(17)15-10-6-3-7-11-15)16(13-22-18)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole?
(3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole has a molecular weight of 295.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,7aR)-6-methoxy-3,5-diphenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 102482057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).