4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C12H20NO6+ — CID 144720093

IUPAC4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC[N+]1(OC)CCOCC1
InChIInChI=1S/C12H20NO6/c1-16-11(14)3-4-12(15)19-10-7-13(17-2)5-8-18-9-6-13/h3-4H,5-10H2,1-2H3/q+1/b4-3+
InChIKeyVNSDCCKSEADGSM-ONEGZZNKSA-N
MW274.29 g/mol
LogP-0.33
Rot. Bonds6

About 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 144720093) has the molecular formula C12H20NO6+ and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID144720093
Molecular FormulaC12H20NO6+
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC[N+]1(OC)CCOCC1
InChIInChI=1S/C12H20NO6/c1-16-11(14)3-4-12(15)19-10-7-13(17-2)5-8-18-9-6-13/h3-4H,5-10H2,1-2H3/q+1/b4-3+
InChIKeyVNSDCCKSEADGSM-ONEGZZNKSA-N
XLogP-0.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 6913709
CID 5374223
CID 5374223
CID 91698957
CID 91698957
CID 129827067
CID 129827067
CID 178336786
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CID 91698941
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CID 91698966
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CID 91698968
CID 91698968

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 144720093) is 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC[N+]1(OC)CCOCC1.
What is the InChIKey of 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VNSDCCKSEADGSM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20NO6/c1-16-11(14)3-4-12(15)19-10-7-13(17-2)5-8-18-9-6-13/h3-4H,5-10H2,1-2H3/q+1/b4-3+.
What are the key properties of 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 274.29 g/mol, XLogP of -0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-methoxymorpholin-4-ium-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 144720093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).