4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate

C17H21NO10 — CID 122436484

IUPAC4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)N1CCOC(=O)C1
InChIInChI=1S/C17H21NO10/c1-24-13(19)3-5-15(21)27-10-12(18-7-8-26-17(23)9-18)11-28-16(22)6-4-14(20)25-2/h3-6,12H,7-11H2,1-2H3/b5-3+,6-4+
InChIKeyHZZHZNCIRNFRIT-GGWOSOGESA-N
MW399.35 g/mol
LogP-1.24
Rot. Bonds9

About 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122436484) has the molecular formula C17H21NO10 and a molecular weight of 399.35 g/mol. Its IUPAC name is 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122436484
Molecular FormulaC17H21NO10
Molecular Weight399.35 g/mol
Exact Mass399.12
IUPAC Name4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)N1CCOC(=O)C1
InChIInChI=1S/C17H21NO10/c1-24-13(19)3-5-15(21)27-10-12(18-7-8-26-17(23)9-18)11-28-16(22)6-4-14(20)25-2/h3-6,12H,7-11H2,1-2H3/b5-3+,6-4+
InChIKeyHZZHZNCIRNFRIT-GGWOSOGESA-N
XLogP-1.24
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
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-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
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
4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436314
4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-(3-oxopiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436253
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(COC(=O)/C=C/C(=O)OC)N1CCOC(=O)C1.
What is the InChIKey of 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is HZZHZNCIRNFRIT-GGWOSOGESA-N. The full InChI is InChI=1S/C17H21NO10/c1-24-13(19)3-5-15(21)27-10-12(18-7-8-26-17(23)9-18)11-28-16(22)6-4-14(20)25-2/h3-6,12H,7-11H2,1-2H3/b5-3+,6-4+.
What are the key properties of 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 399.35 g/mol, XLogP of -1.24, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-2-(2-oxomorpholin-4-yl)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122436484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).