(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole

C13H13NO2 — CID 10632455

IUPAC(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESC=C[C@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO2/c1-2-11-12(16-11)10-8-15-13(14-10)9-6-4-3-5-7-9/h2-7,10-12H,1,8H2/t10-,11+,12-/m0/s1
InChIKeyJURBRWJVXGWKML-TUAOUCFPSA-N
MW215.25 g/mol
LogP1.79
Rot. Bonds3

About (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole

(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10632455) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10632455
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESC=C[C@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO2/c1-2-11-12(16-11)10-8-15-13(14-10)9-6-4-3-5-7-9/h2-7,10-12H,1,8H2/t10-,11+,12-/m0/s1
InChIKeyJURBRWJVXGWKML-TUAOUCFPSA-N
XLogP1.79
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole (CID 10632455) is (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole is C=C[C@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JURBRWJVXGWKML-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-11-12(16-11)10-8-15-13(14-10)9-6-4-3-5-7-9/h2-7,10-12H,1,8H2/t10-,11+,12-/m0/s1.
What are the key properties of (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 215.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10632455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).