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

C9H16ClNO3 — CID 134690671

IUPAC3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride
SMILESCC(=CC(=O)O)CN1CCOCC1.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);1H
InChIKeyODYOSPWAOMLAPY-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.77
Rot. Bonds3

About 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride

3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride (PubChem CID 134690671) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride
PubChem CID134690671
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride
SMILESCC(=CC(=O)O)CN1CCOCC1.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);1H
InChIKeyODYOSPWAOMLAPY-UHFFFAOYSA-N
XLogP0.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.77
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

sodium 3-methyl-4-morpholin-4-ylbut-2-enoate
CID 126782013
(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 55237498
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 106670177
4-(3-ethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006511
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
4-(3-carbamoylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 83095808
3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
CID 77005834
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
CID 164874664
3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 77006071
(E)-1-morpholin-4-ylpent-3-en-2-one
CID 146386174
N'-methyl-2-morpholin-4-ylacetohydrazide
CID 142817300

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The IUPAC name of 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride (CID 134690671) is 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The canonical SMILES for 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride is CC(=CC(=O)O)CN1CCOCC1.Cl.
What is the InChIKey of 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride?
The InChIKey is ODYOSPWAOMLAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);1H.
What are the key properties of 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride?
3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-morpholin-4-ylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 134690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).