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

C13H13NO4 — CID 101333026

IUPAC(3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C13H13NO4/c1-9(15)17-8-11-7-12(14-18-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRCDZORIVMBXCLZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds4

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

(3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate (PubChem CID 101333026) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate
PubChem CID101333026
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C13H13NO4/c1-9(15)17-8-11-7-12(14-18-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRCDZORIVMBXCLZ-UHFFFAOYSA-N
XLogP1.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
Butyl 3-(4-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396304
3-Benzoyl-4,5-dihydro-5-isoxazoleacetonitrile
CID 13809952
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
Methyl 2-diazo-6-oxo-6-phenylhexanoate
CID 164687261
(5-Butoxy-4,5-dihydro-1,2-oxazol-3-yl)-(4-fluorophenyl)methanone
CID 12013126
ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
CID 87326315
Ethyl 4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
CID 152469322
Methanone, [4,5-dihydro-5-(phenylmethyl)-3-isoxazolyl]phenyl-
CID 11414425
2-(3-Methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenylethanone
CID 14899381
ethyl 5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 14921236

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate?
The IUPAC name of (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate (CID 101333026) is (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate.
What is the SMILES notation for (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate?
The canonical SMILES for (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate is CC(=O)OCC1CC(C(=O)c2ccccc2)=NO1.
What is the InChIKey of (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate?
The InChIKey is RCDZORIVMBXCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(15)17-8-11-7-12(14-18-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate?
(3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate has a molecular weight of 247.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate is sourced from PubChem (CID 101333026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).