(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate

C13H15NO3 — CID 163623507

IUPAC(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
SMILESCC(=O)OCC1N=C(C)OC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9-14-12(8-16-10(2)15)13(17-9)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3
InChIKeyHQDOPWULKGUJDO-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.11
Rot. Bonds3

About (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate

(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate (PubChem CID 163623507) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
PubChem CID163623507
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
SMILESCC(=O)OCC1N=C(C)OC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9-14-12(8-16-10(2)15)13(17-9)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3
InChIKeyHQDOPWULKGUJDO-UHFFFAOYSA-N
XLogP2.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(3-phenyloxiran-2-yl)-4,5-dihydro-1,3-oxazole
CID 101115518
4-[4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,5-dimethyl-1,2-oxazole
CID 14715377
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 10869276
[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
CID 539935
5-(4-hydroxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115059928
[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15259255
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate?
The IUPAC name of (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate (CID 163623507) is (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate.
What is the SMILES notation for (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate?
The canonical SMILES for (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate is CC(=O)OCC1N=C(C)OC1c1ccccc1.
What is the InChIKey of (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate?
The InChIKey is HQDOPWULKGUJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-14-12(8-16-10(2)15)13(17-9)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3.
What are the key properties of (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate?
(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate has a molecular weight of 233.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate is sourced from PubChem (CID 163623507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).