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

C17H17F2NO5 — CID 168635189

IUPACdimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3CC3(F)F)c2)COC1
InChIInChI=1S/C17H17F2NO5/c1-23-15(21)12-8-25-9-20(14(12)16(22)24-2)11-5-3-4-10(6-11)13-7-17(13,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyOSHVEMLWOSOGLZ-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.20
Rot. Bonds4

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

dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635189) has the molecular formula C17H17F2NO5 and a molecular weight of 353.32 g/mol. Its IUPAC name is dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635189
Molecular FormulaC17H17F2NO5
Molecular Weight353.32 g/mol
Exact Mass353.11
IUPAC Namedimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3CC3(F)F)c2)COC1
InChIInChI=1S/C17H17F2NO5/c1-23-15(21)12-8-25-9-20(14(12)16(22)24-2)11-5-3-4-10(6-11)13-7-17(13,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyOSHVEMLWOSOGLZ-UHFFFAOYSA-N
XLogP2.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(3-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632554
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635189) is dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C3CC3(F)F)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is OSHVEMLWOSOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5/c1-23-15(21)12-8-25-9-20(14(12)16(22)24-2)11-5-3-4-10(6-11)13-7-17(13,18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 353.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).