1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate

C13H19NO7 — CID 122667400

IUPAC1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCOCC1
InChIInChI=1S/C13H19NO7/c1-2-20-11(16)3-4-12(17)21-9-10(15)13(18)14-5-7-19-8-6-14/h3-4,10,15H,2,5-9H2,1H3/b4-3+
InChIKeyAGIALNCFTOONBE-ONEGZZNKSA-N
MW301.30 g/mol
LogP-1.13
Rot. Bonds6

About 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate

1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate (PubChem CID 122667400) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
PubChem CID122667400
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCOCC1
InChIInChI=1S/C13H19NO7/c1-2-20-11(16)3-4-12(17)21-9-10(15)13(18)14-5-7-19-8-6-14/h3-4,10,15H,2,5-9H2,1H3/b4-3+
InChIKeyAGIALNCFTOONBE-ONEGZZNKSA-N
XLogP-1.13
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
(2R)-2-hydroxy-1-morpholin-4-ylbutan-1-one
CID 69457105
(3-ethoxy-3-oxoprop-1-enyl) morpholine-4-carboxylate
CID 144930125
1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122664258
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
[(2S)-1-ethoxy-1-oxopropan-2-yl] morpholine-4-carboxylate;ethyl (2S)-2-hydroxypropanoate
CID 159999585
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate (CID 122667400) is 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCOCC1.
What is the InChIKey of 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate?
The InChIKey is AGIALNCFTOONBE-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19NO7/c1-2-20-11(16)3-4-12(17)21-9-10(15)13(18)14-5-7-19-8-6-14/h3-4,10,15H,2,5-9H2,1H3/b4-3+.
What are the key properties of 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate has a molecular weight of 301.30 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate is sourced from PubChem (CID 122667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).