dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H20FNO7 — CID 168636106

IUPACdimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)c(F)c2)COC1
InChIInChI=1S/C17H20FNO7/c1-22-15(20)12-8-26-9-19(14(12)16(21)23-2)10-5-6-11(13(18)7-10)17(24-3)25-4/h5-7,17H,8-9H2,1-4H3
InChIKeyODTCNLZOQIMLLZ-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.51
Rot. Bonds6

About dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168636106) has the molecular formula C17H20FNO7 and a molecular weight of 369.35 g/mol. Its IUPAC name is dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168636106
Molecular FormulaC17H20FNO7
Molecular Weight369.35 g/mol
Exact Mass369.12
IUPAC Namedimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)c(F)c2)COC1
InChIInChI=1S/C17H20FNO7/c1-22-15(20)12-8-26-9-19(14(12)16(21)23-2)10-5-6-11(13(18)7-10)17(24-3)25-4/h5-7,17H,8-9H2,1-4H3
InChIKeyODTCNLZOQIMLLZ-UHFFFAOYSA-N
XLogP1.51
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-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-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168636106) is dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)c(F)c2)COC1.
What is the InChIKey of dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ODTCNLZOQIMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO7/c1-22-15(20)12-8-26-9-19(14(12)16(21)23-2)10-5-6-11(13(18)7-10)17(24-3)25-4/h5-7,17H,8-9H2,1-4H3.
What are the key properties of dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 369.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168636106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).