4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C15H19N3O8 — CID 140732384

IUPAC4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CN1CCN=N1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-10-11(9-18-8-7-16-17-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyMODSCFURTHGBQK-GGWOSOGESA-N
MW369.33 g/mol
LogP-0.42
Rot. Bonds9

About 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732384) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732384
Molecular FormulaC15H19N3O8
Molecular Weight369.33 g/mol
Exact Mass369.12
IUPAC Name4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CN1CCN=N1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-10-11(9-18-8-7-16-17-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyMODSCFURTHGBQK-GGWOSOGESA-N
XLogP-0.42
TPSA133.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.42
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-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732380
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-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732334
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-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732339
2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]propyl-dimethylazanium;molecular hydrogen;chloride
CID 157079656
4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732391
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
CID 122436301
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-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
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-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732384) is 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(CN1CCN=N1)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is MODSCFURTHGBQK-GGWOSOGESA-N. The full InChI is InChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-10-11(9-18-8-7-16-17-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 369.33 g/mol, XLogP of -0.42, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4,5-dihydrotriazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).