4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate

C19H25N3O10-2 — CID 54737841

IUPAC4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate
SMILESC/N=C(\[O-])CCN1C(=O)C=CC1=O.[H]/N=C(\[O-])CCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C11H17NO7.C8H10N2O3/c1-7(13)17-5-9(19-8(2)14)6-18-11(16)4-3-10(12)15;1-9-6(11)4-5-10-7(12)2-3-8(10)13/h9H,3-6H2,1-2H3,(H2,12,15);2-3H,4-5H2,1H3,(H,9,11)/p-2
InChIKeyZMALBMXCLBHQTF-UHFFFAOYSA-L
MW455.42 g/mol
LogP-2.17
Rot. Bonds11

About 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate

4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate (PubChem CID 54737841) has the molecular formula C19H25N3O10-2 and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate.

Molecular Properties

Compound Name4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate
PubChem CID54737841
Molecular FormulaC19H25N3O10-2
Molecular Weight455.42 g/mol
Exact Mass455.16
IUPAC Name4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate
SMILESC/N=C(\[O-])CCN1C(=O)C=CC1=O.[H]/N=C(\[O-])CCC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C11H17NO7.C8H10N2O3/c1-7(13)17-5-9(19-8(2)14)6-18-11(16)4-3-10(12)15;1-9-6(11)4-5-10-7(12)2-3-8(10)13/h9H,3-6H2,1-2H3,(H2,12,15);2-3H,4-5H2,1H3,(H,9,11)/p-2
InChIKeyZMALBMXCLBHQTF-UHFFFAOYSA-L
XLogP-2.17
TPSA198.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate
CID 20654311
[3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate
CID 176790363
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol
CID 90916150
1-(4-methyl-3-oxopentyl)pyrrole-2,5-dione
CID 23385993

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate?
The IUPAC name of 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate (CID 54737841) is 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate.
What is the SMILES notation for 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate?
The canonical SMILES for 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate is C/N=C(\[O-])CCN1C(=O)C=CC1=O.[H]/N=C(\[O-])CCC(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate?
The InChIKey is ZMALBMXCLBHQTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17NO7.C8H10N2O3/c1-7(13)17-5-9(19-8(2)14)6-18-11(16)4-3-10(12)15;1-9-6(11)4-5-10-7(12)2-3-8(10)13/h9H,3-6H2,1-2H3,(H2,12,15);2-3H,4-5H2,1H3,(H,9,11)/p-2.
What are the key properties of 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate?
4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate has a molecular weight of 455.42 g/mol, XLogP of -2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate is sourced from PubChem (CID 54737841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).