dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H19NO6 — CID 168632752

IUPACdimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-4-14(19)11-7-5-6-8-13(11)18-10-24-9-12(16(20)22-2)15(18)17(21)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyHHISTBZVFWOFJZ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.67
Rot. Bonds5

About dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632752) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632752
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H19NO6/c1-4-14(19)11-7-5-6-8-13(11)18-10-24-9-12(16(20)22-2)15(18)17(21)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyHHISTBZVFWOFJZ-UHFFFAOYSA-N
XLogP1.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate 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 dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632752) is dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HHISTBZVFWOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-14(19)11-7-5-6-8-13(11)18-10-24-9-12(16(20)22-2)15(18)17(21)23-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).