methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate

C16H18N2O5 — CID 54490539

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-22-16(21)13(10-17-6-8-23-9-7-17)18-14(19)11-4-2-3-5-12(11)15(18)20/h2-5,13H,6-10H2,1H3
InChIKeySCLZKUZVDWLBHE-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.16
Rot. Bonds4

About methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate (PubChem CID 54490539) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
PubChem CID54490539
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-22-16(21)13(10-17-6-8-23-9-7-17)18-14(19)11-4-2-3-5-12(11)15(18)20/h2-5,13H,6-10H2,1H3
InChIKeySCLZKUZVDWLBHE-UHFFFAOYSA-N
XLogP0.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
2-[(2R)-1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]isoindole-1,3-dione
CID 40632030
methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
CID 54174040
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl 2-(2-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 117244261
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
CID 164887807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate (CID 54490539) is methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate is COC(=O)C(CN1CCOCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate?
The InChIKey is SCLZKUZVDWLBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-22-16(21)13(10-17-6-8-23-9-7-17)18-14(19)11-4-2-3-5-12(11)15(18)20/h2-5,13H,6-10H2,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate has a molecular weight of 318.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate is sourced from PubChem (CID 54490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).