2-morpholin-4-ylbut-2-enoic acid;hydrochloride

C8H14ClNO3 — CID 174202457

IUPAC2-morpholin-4-ylbut-2-enoic acid;hydrochloride
SMILESCC=C(C(=O)O)N1CCOCC1.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-2-7(8(10)11)9-3-5-12-6-4-9;/h2H,3-6H2,1H3,(H,10,11);1H
InChIKeyBLHUEKFYBILBEM-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.73
Rot. Bonds2

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

2-morpholin-4-ylbut-2-enoic acid;hydrochloride (PubChem CID 174202457) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-morpholin-4-ylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylbut-2-enoic acid;hydrochloride
PubChem CID174202457
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name2-morpholin-4-ylbut-2-enoic acid;hydrochloride
SMILESCC=C(C(=O)O)N1CCOCC1.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-2-7(8(10)11)9-3-5-12-6-4-9;/h2H,3-6H2,1H3,(H,10,11);1H
InChIKeyBLHUEKFYBILBEM-UHFFFAOYSA-N
XLogP0.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.73
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

(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
CID 66776820
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
(Z)-2,3-dichloro-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 14143339
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
(E)-1,4-dimorpholin-4-ylbut-2-ene-1,4-dione
CID 728972
(E)-2-ethenyl-1-morpholin-4-ylbut-2-en-1-one
CID 10797480
(Z)-2-morpholin-4-ylbut-2-enal
CID 11367132
4-morpholin-4-ylpent-3-en-2-one
CID 592427
CID 136747595
CID 136747595
morpholine-4-carbaldehyde;1-morpholin-4-ylethanone
CID 158454049

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The IUPAC name of 2-morpholin-4-ylbut-2-enoic acid;hydrochloride (CID 174202457) is 2-morpholin-4-ylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylbut-2-enoic acid;hydrochloride is CC=C(C(=O)O)N1CCOCC1.Cl.
What is the InChIKey of 2-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The InChIKey is BLHUEKFYBILBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-2-7(8(10)11)9-3-5-12-6-4-9;/h2H,3-6H2,1H3,(H,10,11);1H.
What are the key properties of 2-morpholin-4-ylbut-2-enoic acid;hydrochloride?
2-morpholin-4-ylbut-2-enoic acid;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 174202457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).