(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid

C9H13NO5 — CID 81203259

IUPAC(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOC(CO)C1
InChIInChI=1S/C9H13NO5/c11-6-7-5-10(3-4-15-7)8(12)1-2-9(13)14/h1-2,7,11H,3-6H2,(H,13,14)/b2-1+
InChIKeyJMEHLDBFLWSTLK-OWOJBTEDSA-N
MW215.20 g/mol
LogP-1.15
Rot. Bonds3

About (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid

(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid (PubChem CID 81203259) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid
PubChem CID81203259
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCOC(CO)C1
InChIInChI=1S/C9H13NO5/c11-6-7-5-10(3-4-15-7)8(12)1-2-9(13)14/h1-2,7,11H,3-6H2,(H,13,14)/b2-1+
InChIKeyJMEHLDBFLWSTLK-OWOJBTEDSA-N
XLogP-1.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208707
2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81203713
(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 81219453
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82820748
1-[2-(hydroxymethyl)morpholine-4-carbonyl]azetidine-3-carboxylic acid
CID 81204434
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
1-[2-(hydroxymethyl)morpholin-4-yl]-2-methoxyethanone
CID 81208943
[2-(hydroxymethyl)morpholin-4-yl]-(2-methylcyclopropyl)methanone
CID 81208013
cyclopent-3-en-1-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208885
2-[[2-(hydroxymethyl)morpholine-4-carbonyl]-methylamino]acetic acid
CID 81204430
1-adamantyl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81196275

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid (CID 81203259) is (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCOC(CO)C1.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid?
The InChIKey is JMEHLDBFLWSTLK-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H13NO5/c11-6-7-5-10(3-4-15-7)8(12)1-2-9(13)14/h1-2,7,11H,3-6H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 81203259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).