methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate

C9H13NO4 — CID 70078574

IUPACmethyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C9H13NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-3H,4-7H2,1H3/b3-2+
InChIKeyHWMCYZGJFXQZQK-NSCUHMNNSA-N
MW199.21 g/mol
LogP-0.43
Rot. Bonds2

About methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate

methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate (PubChem CID 70078574) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate
PubChem CID70078574
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C9H13NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-3H,4-7H2,1H3/b3-2+
InChIKeyHWMCYZGJFXQZQK-NSCUHMNNSA-N
XLogP-0.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate (CID 70078574) is methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCOCC1.
What is the InChIKey of methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate?
The InChIKey is HWMCYZGJFXQZQK-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate?
methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate has a molecular weight of 199.21 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate is sourced from PubChem (CID 70078574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).