dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H18F3NO7 — CID 168632177

IUPACdimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(C)cc2C(=O)OC)COC1
InChIInChI=1S/C18H18F3NO7/c1-9-5-10(15(23)26-2)13(6-12(9)18(19,20)21)22-8-29-7-11(16(24)27-3)14(22)17(25)28-4/h5-6H,7-8H2,1-4H3
InChIKeyUSYZZACBSFXEJO-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.19
Rot. Bonds4

About dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632177) has the molecular formula C18H18F3NO7 and a molecular weight of 417.34 g/mol. Its IUPAC name is dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632177
Molecular FormulaC18H18F3NO7
Molecular Weight417.34 g/mol
Exact Mass417.10
IUPAC Namedimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(C)cc2C(=O)OC)COC1
InChIInChI=1S/C18H18F3NO7/c1-9-5-10(15(23)26-2)13(6-12(9)18(19,20)21)22-8-29-7-11(16(24)27-3)14(22)17(25)28-4/h5-6H,7-8H2,1-4H3
InChIKeyUSYZZACBSFXEJO-UHFFFAOYSA-N
XLogP2.19
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.19
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-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-[2,4-difluoro-5-(trifluoromethylsulfonyloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635769
dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631878
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632177) is dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(C)cc2C(=O)OC)COC1.
What is the InChIKey of dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is USYZZACBSFXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO7/c1-9-5-10(15(23)26-2)13(6-12(9)18(19,20)21)22-8-29-7-11(16(24)27-3)14(22)17(25)28-4/h5-6H,7-8H2,1-4H3.
What are the key properties of dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 417.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).