(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C15H17NO — CID 10751779

IUPAC(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESC=C[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C15H17NO/c1-2-13-9-6-10-15-16(13)14(11-17-15)12-7-4-3-5-8-12/h2-9,13-15H,1,10-11H2/t13-,14-,15+/m0/s1
InChIKeyLWDMYLWPTHPZQD-SOUVJXGZSA-N
MW227.31 g/mol
LogP2.90
Rot. Bonds2

About (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10751779) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10751779
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESC=C[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C15H17NO/c1-2-13-9-6-10-15-16(13)14(11-17-15)12-7-4-3-5-8-12/h2-9,13-15H,1,10-11H2/t13-,14-,15+/m0/s1
InChIKeyLWDMYLWPTHPZQD-SOUVJXGZSA-N
XLogP2.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.90
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

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(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
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3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
2,3-Dimethyl-2-phenyl-1,3-oxazolidine
CID 388442
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
1-Piperidineethanol, beta-phenyl-
CID 199647
Piperidine, 1-(2-(phenethyloxy)phenyl)-
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3-Phenylmorpholine
CID 3613837
3-Phenylmorpholine--hydrogen chloride (1/1)
CID 17749820

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10751779) is (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is C=C[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is LWDMYLWPTHPZQD-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-13-9-6-10-15-16(13)14(11-17-15)12-7-4-3-5-8-12/h2-9,13-15H,1,10-11H2/t13-,14-,15+/m0/s1.
What are the key properties of (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 227.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10751779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).