[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid

C14H16BNO7 — CID 168631517

IUPAC[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(B(O)O)c2)COC1
InChIInChI=1S/C14H16BNO7/c1-21-13(17)11-7-23-8-16(12(11)14(18)22-2)10-5-3-4-9(6-10)15(19)20/h3-6,19-20H,7-8H2,1-2H3
InChIKeyCMWWNOVSYXFHJV-UHFFFAOYSA-N
MW321.09 g/mol
LogP-1.24
Rot. Bonds4

About [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid

[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid (PubChem CID 168631517) has the molecular formula C14H16BNO7 and a molecular weight of 321.09 g/mol. Its IUPAC name is [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
PubChem CID168631517
Molecular FormulaC14H16BNO7
Molecular Weight321.09 g/mol
Exact Mass321.10
IUPAC Name[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(B(O)O)c2)COC1
InChIInChI=1S/C14H16BNO7/c1-21-13(17)11-7-23-8-16(12(11)14(18)22-2)10-5-3-4-9(6-10)15(19)20/h3-6,19-20H,7-8H2,1-2H3
InChIKeyCMWWNOVSYXFHJV-UHFFFAOYSA-N
XLogP-1.24
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
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-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635189
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466

Frequently Asked Questions

What is the IUPAC name of [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid?
The IUPAC name of [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid (CID 168631517) is [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid?
The canonical SMILES for [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(B(O)O)c2)COC1.
What is the InChIKey of [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid?
The InChIKey is CMWWNOVSYXFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO7/c1-21-13(17)11-7-23-8-16(12(11)14(18)22-2)10-5-3-4-9(6-10)15(19)20/h3-6,19-20H,7-8H2,1-2H3.
What are the key properties of [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid?
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid has a molecular weight of 321.09 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid is sourced from PubChem (CID 168631517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).