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

C12H17NO6 — CID 57497940

IUPACdimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
SMILESCOC(=O)/C=C(\CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C12H17NO6/c1-17-11(15)8-9(12(16)18-2)7-10(14)13-3-5-19-6-4-13/h8H,3-7H2,1-2H3/b9-8+
InChIKeyFRXRBAIWQPIBLR-CMDGGOBGSA-N
MW271.27 g/mol
LogP-0.49
Rot. Bonds4

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

dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate (PubChem CID 57497940) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
PubChem CID57497940
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namedimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate
SMILESCOC(=O)/C=C(\CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C12H17NO6/c1-17-11(15)8-9(12(16)18-2)7-10(14)13-3-5-19-6-4-13/h8H,3-7H2,1-2H3/b9-8+
InChIKeyFRXRBAIWQPIBLR-CMDGGOBGSA-N
XLogP-0.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.49
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-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate (CID 57497940) is dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate is COC(=O)/C=C(\CC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
The InChIKey is FRXRBAIWQPIBLR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17NO6/c1-17-11(15)8-9(12(16)18-2)7-10(14)13-3-5-19-6-4-13/h8H,3-7H2,1-2H3/b9-8+.
What are the key properties of dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate?
dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate has a molecular weight of 271.27 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-morpholin-4-yl-2-oxoethyl)but-2-enedioate is sourced from PubChem (CID 57497940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).