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

C16H19NO6 — CID 168631878

IUPACdimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CO)ccc2C)COC1
InChIInChI=1S/C16H19NO6/c1-10-4-5-11(7-18)6-13(10)17-9-23-8-12(15(19)21-2)14(17)16(20)22-3/h4-6,18H,7-9H2,1-3H3
InChIKeyVWYRCGZDPRGIKG-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.88
Rot. Bonds4

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

dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631878) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631878
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namedimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CO)ccc2C)COC1
InChIInChI=1S/C16H19NO6/c1-10-4-5-11(7-18)6-13(10)17-9-23-8-12(15(19)21-2)14(17)16(20)22-3/h4-6,18H,7-9H2,1-3H3
InChIKeyVWYRCGZDPRGIKG-UHFFFAOYSA-N
XLogP0.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631878) is dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(CO)ccc2C)COC1.
What is the InChIKey of dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is VWYRCGZDPRGIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-10-4-5-11(7-18)6-13(10)17-9-23-8-12(15(19)21-2)14(17)16(20)22-3/h4-6,18H,7-9H2,1-3H3.
What are the key properties of dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).