4-morpholin-4-ylbut-2-enoic acid

C8H13NO3 — CID 54046912

IUPAC4-morpholin-4-ylbut-2-enoic acid
SMILESO=C(O)C=CCN1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)
InChIKeyLQFDQJDIWFMWHN-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.04
Rot. Bonds3

About 4-morpholin-4-ylbut-2-enoic acid

4-morpholin-4-ylbut-2-enoic acid (PubChem CID 54046912) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-morpholin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name4-morpholin-4-ylbut-2-enoic acid
PubChem CID54046912
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-morpholin-4-ylbut-2-enoic acid
SMILESO=C(O)C=CCN1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)
InChIKeyLQFDQJDIWFMWHN-UHFFFAOYSA-N
XLogP-0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Morpholin-4-yl)-4-oxobut-2-enoic acid
CID 676533
(2E)-4-(morpholin-4-yl)but-2-enoic acid hydrochloride
CID 75481716
4-Morpholin-4-yl-4-oxobut-2-enoic acid
CID 229046
ethyl (2E)-4-(morpholin-4-yl)but-2-enoate
CID 80346587
Ethyl-4-morpholinobut-2-enoate
CID 129771186
(E)-4-morpholinobut-2-enoic acid
CID 22466617
2-Butenoic acid, 4-(morpholin-4-yl)-, methyl ester
CID 5374223
(Z)-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 1678756
(E)-4-(3-morpholin-4-ylpropoxy)-4-oxobut-2-enoic acid
CID 17768574
(E)-but-2-enedioate;4,4-dimethylmorpholin-4-ium;hydron
CID 19347546
(E)-4-morpholin-4-yloxy-4-oxobut-2-enoic acid
CID 20138029
(E)-4-((2-methoxyethyl)(methyl)amino)but-2-enoic acid
CID 21697328

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylbut-2-enoic acid?
The IUPAC name of 4-morpholin-4-ylbut-2-enoic acid (CID 54046912) is 4-morpholin-4-ylbut-2-enoic acid.
What is the SMILES notation for 4-morpholin-4-ylbut-2-enoic acid?
The canonical SMILES for 4-morpholin-4-ylbut-2-enoic acid is O=C(O)C=CCN1CCOCC1.
What is the InChIKey of 4-morpholin-4-ylbut-2-enoic acid?
The InChIKey is LQFDQJDIWFMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11).
What are the key properties of 4-morpholin-4-ylbut-2-enoic acid?
4-morpholin-4-ylbut-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbut-2-enoic acid is sourced from PubChem (CID 54046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).