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

C14H17NO — CID 10703894

IUPAC(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESC[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H17NO/c1-11-6-5-9-14-15(11)13(10-16-14)12-7-3-2-4-8-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXVLIBNDXZPITPC-FPMFFAJLSA-N
MW215.30 g/mol
LogP2.73
Rot. Bonds1

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

(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10703894) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10703894
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESC[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H17NO/c1-11-6-5-9-14-15(11)13(10-16-14)12-7-3-2-4-8-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXVLIBNDXZPITPC-FPMFFAJLSA-N
XLogP2.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.73
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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3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
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(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
4-(1-Phenylbutyl)morpholine--hydrogen chloride (1/1)
CID 3057372
1-Piperidineethanol, beta-phenyl-
CID 199647
4-(1-Phenylethyl)morpholine--hydrogen chloride (1/1)
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3-Phenylmorpholine
CID 3613837

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10703894) is (3R,5S,8aR)-5-methyl-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-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is C[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is XVLIBNDXZPITPC-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H17NO/c1-11-6-5-9-14-15(11)13(10-16-14)12-7-3-2-4-8-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 215.30 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10703894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).