3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride

C12H22ClN3O3 — CID 56809465

IUPAC3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESC=CCNC(=O)CN1CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C12H21N3O3.ClH/c1-2-4-13-11(16)10-15-8-6-14(7-9-15)5-3-12(17)18;/h2H,1,3-10H2,(H,13,16)(H,17,18);1H
InChIKeyMCXMYYVZOKVXGJ-UHFFFAOYSA-N
MW291.78 g/mol
LogP-0.20
Rot. Bonds7

About 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride

3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride (PubChem CID 56809465) has the molecular formula C12H22ClN3O3 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
PubChem CID56809465
Molecular FormulaC12H22ClN3O3
Molecular Weight291.78 g/mol
Exact Mass291.13
IUPAC Name3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESC=CCNC(=O)CN1CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C12H21N3O3.ClH/c1-2-4-13-11(16)10-15-8-6-14(7-9-15)5-3-12(17)18;/h2H,1,3-10H2,(H,13,16)(H,17,18);1H
InChIKeyMCXMYYVZOKVXGJ-UHFFFAOYSA-N
XLogP-0.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-Methylpiperazin-1-yl)acetyl]amino]propanoic acid
CID 20719694
1-Prop-2-enoylpiperazine-2-carboxylic acid
CID 65636411
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983
4-Prop-2-enoylpiperazine-2-carboxylic acid
CID 175942423
3-Oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
CID 2050809
3-[4-[2-Oxo-2-(propylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43397018
3-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43397032
2-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetic acid
CID 43397409
3-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466541
3-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466615
3-[[2-Oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 43466669
3-[[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]amino]propanoic acid
CID 43466689

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride (CID 56809465) is 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride is C=CCNC(=O)CN1CCN(CCC(=O)O)CC1.Cl.
What is the InChIKey of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride?
The InChIKey is MCXMYYVZOKVXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3.ClH/c1-2-4-13-11(16)10-15-8-6-14(7-9-15)5-3-12(17)18;/h2H,1,3-10H2,(H,13,16)(H,17,18);1H.
What are the key properties of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride?
3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 56809465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).