methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C13H17NO4 — CID 123322506

IUPACmethyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1ON=C(C2=CCC(=O)CC2)C1C
InChIInChI=1S/C13H17NO4/c1-8-11(7-12(16)17-2)18-14-13(8)9-3-5-10(15)6-4-9/h3,8,11H,4-7H2,1-2H3
InChIKeyXSCVRLBOKKWPHU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 123322506) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID123322506
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1ON=C(C2=CCC(=O)CC2)C1C
InChIInChI=1S/C13H17NO4/c1-8-11(7-12(16)17-2)18-14-13(8)9-3-5-10(15)6-4-9/h3,8,11H,4-7H2,1-2H3
InChIKeyXSCVRLBOKKWPHU-UHFFFAOYSA-N
XLogP1.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 123322506) is methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)CC1ON=C(C2=CCC(=O)CC2)C1C.
What is the InChIKey of methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is XSCVRLBOKKWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-11(7-12(16)17-2)18-14-13(8)9-3-5-10(15)6-4-9/h3,8,11H,4-7H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 251.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123322506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).