(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C19H21NO — CID 100924252

IUPAC(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESc1ccc([C@H]2CCC[C@@H]3OC[C@@H](c4ccccc4)N32)cc1
InChIInChI=1S/C19H21NO/c1-3-8-15(9-4-1)17-12-7-13-19-20(17)18(14-21-19)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18+,19+/m1/s1
InChIKeyDCGCVEPEAMZDJS-QYZOEREBSA-N
MW279.38 g/mol
LogP4.31
Rot. Bonds2

About (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 100924252) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID100924252
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESc1ccc([C@H]2CCC[C@@H]3OC[C@@H](c4ccccc4)N32)cc1
InChIInChI=1S/C19H21NO/c1-3-8-15(9-4-1)17-12-7-13-19-20(17)18(14-21-19)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18+,19+/m1/s1
InChIKeyDCGCVEPEAMZDJS-QYZOEREBSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11347768
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 7072320
(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
CID 102026028
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10847831
(3R)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,3'-piperidine]
CID 134926302

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 100924252) is (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is c1ccc([C@H]2CCC[C@@H]3OC[C@@H](c4ccccc4)N32)cc1.
What is the InChIKey of (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is DCGCVEPEAMZDJS-QYZOEREBSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-8-15(9-4-1)17-12-7-13-19-20(17)18(14-21-19)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18+,19+/m1/s1.
What are the key properties of (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 279.38 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 100924252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).