4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate

C17H23NO9 — CID 122436425

IUPAC4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](CN1CCOCC1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C17H23NO9/c1-23-14(19)3-5-16(21)26-12-13(11-18-7-9-25-10-8-18)27-17(22)6-4-15(20)24-2/h3-6,13H,7-12H2,1-2H3/b5-3+,6-4+/t13-/m0/s1
InChIKeyZVHXSHGTXCBTJG-XNCQCXSQSA-N
MW385.37 g/mol
LogP-0.77
Rot. Bonds9

About 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122436425) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122436425
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](CN1CCOCC1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C17H23NO9/c1-23-14(19)3-5-16(21)26-12-13(11-18-7-9-25-10-8-18)27-17(22)6-4-15(20)24-2/h3-6,13H,7-12H2,1-2H3/b5-3+,6-4+/t13-/m0/s1
InChIKeyZVHXSHGTXCBTJG-XNCQCXSQSA-N
XLogP-0.77
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H](CN1CCOCC1)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is ZVHXSHGTXCBTJG-XNCQCXSQSA-N. The full InChI is InChI=1S/C17H23NO9/c1-23-14(19)3-5-16(21)26-12-13(11-18-7-9-25-10-8-18)27-17(22)6-4-15(20)24-2/h3-6,13H,7-12H2,1-2H3/b5-3+,6-4+/t13-/m0/s1.
What are the key properties of 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 385.37 g/mol, XLogP of -0.77, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122436425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).