dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H18N2O7 — CID 168632873

IUPACdimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCC(N)=O)cc2)COC1
InChIInChI=1S/C16H18N2O7/c1-22-15(20)12-7-24-9-18(14(12)16(21)23-2)10-3-5-11(6-4-10)25-8-13(17)19/h3-6H,7-9H2,1-2H3,(H2,17,19)
InChIKeySVCSMLAEKKOFFX-UHFFFAOYSA-N
MW350.33 g/mol
LogP-0.06
Rot. Bonds6

About dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632873) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632873
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Namedimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCC(N)=O)cc2)COC1
InChIInChI=1S/C16H18N2O7/c1-22-15(20)12-7-24-9-18(14(12)16(21)23-2)10-3-5-11(6-4-10)25-8-13(17)19/h3-6H,7-9H2,1-2H3,(H2,17,19)
InChIKeySVCSMLAEKKOFFX-UHFFFAOYSA-N
XLogP-0.06
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-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-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632873) is dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC(N)=O)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is SVCSMLAEKKOFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-22-15(20)12-7-24-9-18(14(12)16(21)23-2)10-3-5-11(6-4-10)25-8-13(17)19/h3-6H,7-9H2,1-2H3,(H2,17,19).
What are the key properties of dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 350.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).