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

C17H17NO7 — CID 168633227

IUPAC3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C=CC(=O)O)c2)COC1
InChIInChI=1S/C17H17NO7/c1-23-16(21)13-9-25-10-18(15(13)17(22)24-2)12-5-3-4-11(8-12)6-7-14(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyVLJVEEPLVCPRFX-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.18
Rot. Bonds5

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

3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid (PubChem CID 168633227) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
PubChem CID168633227
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C=CC(=O)O)c2)COC1
InChIInChI=1S/C17H17NO7/c1-23-16(21)13-9-25-10-18(15(13)17(22)24-2)12-5-3-4-11(8-12)6-7-14(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyVLJVEEPLVCPRFX-UHFFFAOYSA-N
XLogP1.18
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid
CID 168632161
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633379
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(3-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632554
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid (CID 168633227) is 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(C=CC(=O)O)c2)COC1.
What is the InChIKey of 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is VLJVEEPLVCPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-23-16(21)13-9-25-10-18(15(13)17(22)24-2)12-5-3-4-11(8-12)6-7-14(19)20/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid?
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 347.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168633227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).