4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C13H17NO7 — CID 122664231

IUPAC4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CN(C(=O)C(O)COC(=O)/C=C/C(=O)OC)CCO1
InChIInChI=1S/C13H17NO7/c1-9-7-14(5-6-20-9)13(18)10(15)8-21-12(17)4-3-11(16)19-2/h3-4,10,15H,1,5-8H2,2H3/b4-3+
InChIKeyBRGLPRZSVPOOJW-ONEGZZNKSA-N
MW299.28 g/mol
LogP-1.01
Rot. Bonds5

About 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664231) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664231
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CN(C(=O)C(O)COC(=O)/C=C/C(=O)OC)CCO1
InChIInChI=1S/C13H17NO7/c1-9-7-14(5-6-20-9)13(18)10(15)8-21-12(17)4-3-11(16)19-2/h3-4,10,15H,1,5-8H2,2H3/b4-3+
InChIKeyBRGLPRZSVPOOJW-ONEGZZNKSA-N
XLogP-1.01
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.01
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
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
CID 122667400
4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436484
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436274
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-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
4-O-(2-hydroxy-3-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
CID 122667260
4-O-[2-[[(2E)-4-methoxypenta-2,4-dienoyl]oxymethyl]-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126554489
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122664231) is 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is C=C1CN(C(=O)C(O)COC(=O)/C=C/C(=O)OC)CCO1.
What is the InChIKey of 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is BRGLPRZSVPOOJW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17NO7/c1-9-7-14(5-6-20-9)13(18)10(15)8-21-12(17)4-3-11(16)19-2/h3-4,10,15H,1,5-8H2,2H3/b4-3+.
What are the key properties of 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 299.28 g/mol, XLogP of -1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).