(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C16H21NO — CID 10847831

IUPAC(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCC(C)[C@@H]1C=CCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO/c1-12(2)14-9-6-10-16-17(14)15(11-18-16)13-7-4-3-5-8-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyYOCAWMMDOFLFGZ-KSCSMHSMSA-N
MW243.35 g/mol
LogP3.37
Rot. Bonds2

About (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10847831) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10847831
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCC(C)[C@@H]1C=CCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO/c1-12(2)14-9-6-10-16-17(14)15(11-18-16)13-7-4-3-5-8-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyYOCAWMMDOFLFGZ-KSCSMHSMSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
(2S,4R)-2-methyl-4-phenyl-3-propan-2-yl-1,3-oxazolidine
CID 102061324
(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
CID 102419291
3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(2R,4R)-2-(4-bromophenyl)-3-methyl-4-phenyl-1,3-oxazolidine
CID 14738791
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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10847831) is (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CC(C)[C@@H]1C=CCC2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is YOCAWMMDOFLFGZ-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(2)14-9-6-10-16-17(14)15(11-18-16)13-7-4-3-5-8-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15-,16?/m0/s1.
What are the key properties of (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 243.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10847831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).