dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate

C13H19NO6 — CID 66619049

IUPACdimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
SMILESCOC(=O)/C(C)=C(\CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C13H19NO6/c1-9(12(16)18-2)10(13(17)19-3)8-11(15)14-4-6-20-7-5-14/h4-8H2,1-3H3/b10-9+
InChIKeyKOQVUOUSIAKFDD-MDZDMXLPSA-N
MW285.30 g/mol
LogP-0.10
Rot. Bonds4

About dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate

dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate (PubChem CID 66619049) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
PubChem CID66619049
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
SMILESCOC(=O)/C(C)=C(\CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C13H19NO6/c1-9(12(16)18-2)10(13(17)19-3)8-11(15)14-4-6-20-7-5-14/h4-8H2,1-3H3/b10-9+
InChIKeyKOQVUOUSIAKFDD-MDZDMXLPSA-N
XLogP-0.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate (CID 66619049) is dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate is COC(=O)/C(C)=C(\CC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The InChIKey is KOQVUOUSIAKFDD-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H19NO6/c1-9(12(16)18-2)10(13(17)19-3)8-11(15)14-4-6-20-7-5-14/h4-8H2,1-3H3/b10-9+.
What are the key properties of dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate has a molecular weight of 285.30 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate is sourced from PubChem (CID 66619049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).