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

C17H18FNO7 — CID 168631851

IUPACdimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(N2COCC(C(=O)OC)=C2C(=O)OC)ccc1F
InChIInChI=1S/C17H18FNO7/c1-4-26-16(21)11-7-10(5-6-13(11)18)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3
InChIKeyTZMRQWRPYPIKRE-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.40
Rot. Bonds5

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

dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631851) has the molecular formula C17H18FNO7 and a molecular weight of 367.33 g/mol. Its IUPAC name is dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631851
Molecular FormulaC17H18FNO7
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Namedimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(N2COCC(C(=O)OC)=C2C(=O)OC)ccc1F
InChIInChI=1S/C17H18FNO7/c1-4-26-16(21)11-7-10(5-6-13(11)18)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3
InChIKeyTZMRQWRPYPIKRE-UHFFFAOYSA-N
XLogP1.40
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636106
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633701
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633476
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631851) is dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCOC(=O)c1cc(N2COCC(C(=O)OC)=C2C(=O)OC)ccc1F.
What is the InChIKey of dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is TZMRQWRPYPIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO7/c1-4-26-16(21)11-7-10(5-6-13(11)18)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 367.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).