methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate

C23H20N2O6 — CID 131717896

IUPACmethyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate
SMILESCOC(=O)C1COC=CN1C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20N2O6/c1-30-23(29)19-14-31-12-11-24(19)22(28)18(13-15-7-3-2-4-8-15)25-20(26)16-9-5-6-10-17(16)21(25)27/h2-12,18-19H,13-14H2,1H3
InChIKeyWIDPNUJKLVUHDU-UHFFFAOYSA-N
MW420.42 g/mol
LogP1.77
Rot. Bonds5

About methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate

methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate (PubChem CID 131717896) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate
PubChem CID131717896
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate
SMILESCOC(=O)C1COC=CN1C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20N2O6/c1-30-23(29)19-14-31-12-11-24(19)22(28)18(13-15-7-3-2-4-8-15)25-20(26)16-9-5-6-10-17(16)21(25)27/h2-12,18-19H,13-14H2,1H3
InChIKeyWIDPNUJKLVUHDU-UHFFFAOYSA-N
XLogP1.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate with MolForge

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Related Compounds

methyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]carbamate
CID 108564528
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione
CID 12854247
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate?
The IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate (CID 131717896) is methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate?
The canonical SMILES for methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate is COC(=O)C1COC=CN1C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate?
The InChIKey is WIDPNUJKLVUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-30-23(29)19-14-31-12-11-24(19)22(28)18(13-15-7-3-2-4-8-15)25-20(26)16-9-5-6-10-17(16)21(25)27/h2-12,18-19H,13-14H2,1H3.
What are the key properties of methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate?
methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate is sourced from PubChem (CID 131717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).