(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C20H21NO2 — CID 10804668

IUPAC(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCOc1cccc(C2=CN3[C@@H](CC2)OC[C@H]3c2ccccc2)c1
InChIInChI=1S/C20H21NO2/c1-22-18-9-5-8-16(12-18)17-10-11-20-21(13-17)19(14-23-20)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3/t19-,20+/m0/s1
InChIKeyRWAWGLBDLGZSFW-VQTJNVASSA-N
MW307.39 g/mol
LogP4.23
Rot. Bonds3

About (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10804668) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10804668
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCOc1cccc(C2=CN3[C@@H](CC2)OC[C@H]3c2ccccc2)c1
InChIInChI=1S/C20H21NO2/c1-22-18-9-5-8-16(12-18)17-10-11-20-21(13-17)19(14-23-20)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3/t19-,20+/m0/s1
InChIKeyRWAWGLBDLGZSFW-VQTJNVASSA-N
XLogP4.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10804668) is (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is COc1cccc(C2=CN3[C@@H](CC2)OC[C@H]3c2ccccc2)c1.
What is the InChIKey of (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is RWAWGLBDLGZSFW-VQTJNVASSA-N. The full InChI is InChI=1S/C20H21NO2/c1-22-18-9-5-8-16(12-18)17-10-11-20-21(13-17)19(14-23-20)15-6-3-2-4-7-15/h2-9,12-13,19-20H,10-11,14H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 307.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-6-(3-methoxyphenyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10804668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).