methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C14H15NO3 — CID 12967753

IUPACmethyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESC=C[C@@H]1OC(c2ccccc2)=N[C@]1(C)C(=O)OC
InChIInChI=1S/C14H15NO3/c1-4-11-14(2,13(16)17-3)15-12(18-11)10-8-6-5-7-9-10/h4-9,11H,1H2,2-3H3/t11-,14-/m0/s1
InChIKeyHXZBNRYRBPCOLH-FZMZJTMJSA-N
MW245.28 g/mol
LogP1.95
Rot. Bonds3

About methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 12967753) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID12967753
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESC=C[C@@H]1OC(c2ccccc2)=N[C@]1(C)C(=O)OC
InChIInChI=1S/C14H15NO3/c1-4-11-14(2,13(16)17-3)15-12(18-11)10-8-6-5-7-9-10/h4-9,11H,1H2,2-3H3/t11-,14-/m0/s1
InChIKeyHXZBNRYRBPCOLH-FZMZJTMJSA-N
XLogP1.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxazolone
CID 1712094
4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
(E)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
CID 1712093
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 12967753) is methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is C=C[C@@H]1OC(c2ccccc2)=N[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is HXZBNRYRBPCOLH-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-11-14(2,13(16)17-3)15-12(18-11)10-8-6-5-7-9-10/h4-9,11H,1H2,2-3H3/t11-,14-/m0/s1.
What are the key properties of methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 12967753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).