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

C18H19NO8 — CID 168634525

IUPACdimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)OCC(C)=O)COC1
InChIInChI=1S/C18H19NO8/c1-11(20)8-27-17(22)12-6-4-5-7-14(12)19-10-26-9-13(16(21)24-2)15(19)18(23)25-3/h4-7H,8-10H2,1-3H3
InChIKeyPJZKMBHFYFFUPN-UHFFFAOYSA-N
MW377.35 g/mol
LogP0.83
Rot. Bonds6

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

dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634525) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634525
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Namedimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)OCC(C)=O)COC1
InChIInChI=1S/C18H19NO8/c1-11(20)8-27-17(22)12-6-4-5-7-14(12)19-10-26-9-13(16(21)24-2)15(19)18(23)25-3/h4-7H,8-10H2,1-3H3
InChIKeyPJZKMBHFYFFUPN-UHFFFAOYSA-N
XLogP0.83
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634525) is dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)OCC(C)=O)COC1.
What is the InChIKey of dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PJZKMBHFYFFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8/c1-11(20)8-27-17(22)12-6-4-5-7-14(12)19-10-26-9-13(16(21)24-2)15(19)18(23)25-3/h4-7H,8-10H2,1-3H3.
What are the key properties of dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 377.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2-oxopropoxycarbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).