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

C19H24N2O6 — CID 168636230

IUPACdimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(C)NC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-5-12(2)20-17(22)13-8-6-7-9-15(13)21-11-27-10-14(18(23)25-3)16(21)19(24)26-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyAYYUEMXTIKUUNF-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.61
Rot. Bonds6

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

dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168636230) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168636230
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namedimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(C)NC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-5-12(2)20-17(22)13-8-6-7-9-15(13)21-11-27-10-14(18(23)25-3)16(21)19(24)26-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyAYYUEMXTIKUUNF-UHFFFAOYSA-N
XLogP1.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168636230) is dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCC(C)NC(=O)c1ccccc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is AYYUEMXTIKUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-5-12(2)20-17(22)13-8-6-7-9-15(13)21-11-27-10-14(18(23)25-3)16(21)19(24)26-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,22).
What are the key properties of dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(butan-2-ylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168636230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).