dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate

C17H17NO7 — CID 5231843

IUPACdimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(=O)OCC(C)N2O1
InChIInChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3
InChIKeyOIXIPIKKWWLELN-UHFFFAOYSA-N
MW347.32 g/mol
LogP0.67
Rot. Bonds3

About dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate

dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate (PubChem CID 5231843) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
PubChem CID5231843
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namedimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(=O)OCC(C)N2O1
InChIInChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3
InChIKeyOIXIPIKKWWLELN-UHFFFAOYSA-N
XLogP0.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-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 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate (CID 5231843) is dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(=O)OCC(C)N2O1.
What is the InChIKey of dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
The InChIKey is OIXIPIKKWWLELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-10-9-24-16(21)17(11-7-5-4-6-8-11)12(14(19)22-2)13(15(20)23-3)25-18(10)17/h4-8,10H,9H2,1-3H3.
What are the key properties of dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate?
dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate has a molecular weight of 347.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate is sourced from PubChem (CID 5231843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).