(E)-4-morpholin-4-ylbut-2-enoic acid

C8H13NO3 — CID 22466617

IUPAC(E)-4-morpholin-4-ylbut-2-enoic acid
SMILESO=C(O)/C=C/CN1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)/b2-1+
InChIKeyLQFDQJDIWFMWHN-OWOJBTEDSA-N
MW171.20 g/mol
LogP-0.04
Rot. Bonds3

About (E)-4-morpholin-4-ylbut-2-enoic acid

(E)-4-morpholin-4-ylbut-2-enoic acid (PubChem CID 22466617) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-4-morpholin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-morpholin-4-ylbut-2-enoic acid
PubChem CID22466617
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(E)-4-morpholin-4-ylbut-2-enoic acid
SMILESO=C(O)/C=C/CN1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)/b2-1+
InChIKeyLQFDQJDIWFMWHN-OWOJBTEDSA-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-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
CID 138617521
4-(6-morpholin-4-ylhexa-2,4-dienyl)morpholine
CID 53425931
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
4-(3,3-dimethylmorpholin-4-yl)but-2-enoic acid
CID 76940682
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
CID 62343930
CID 161343894
CID 161343894
(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 159904343
4-[(E)-but-2-enyl]morpholine
CID 10909666

Frequently Asked Questions

What is the IUPAC name of (E)-4-morpholin-4-ylbut-2-enoic acid?
The IUPAC name of (E)-4-morpholin-4-ylbut-2-enoic acid (CID 22466617) is (E)-4-morpholin-4-ylbut-2-enoic acid.
What is the SMILES notation for (E)-4-morpholin-4-ylbut-2-enoic acid?
The canonical SMILES for (E)-4-morpholin-4-ylbut-2-enoic acid is O=C(O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-4-morpholin-4-ylbut-2-enoic acid?
The InChIKey is LQFDQJDIWFMWHN-OWOJBTEDSA-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)/b2-1+.
What are the key properties of (E)-4-morpholin-4-ylbut-2-enoic acid?
(E)-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 (E)-4-morpholin-4-ylbut-2-enoic acid is sourced from PubChem (CID 22466617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).