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

C12H21N3O3 — CID 43397032

IUPAC3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O3/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)
InChIKeyLCCZBRCOZOZYIE-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.62
Rot. Bonds7

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

3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 43397032) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID43397032
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O3/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)
InChIKeyLCCZBRCOZOZYIE-UHFFFAOYSA-N
XLogP-0.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.62
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-enylpiperazine-2-carboxylic acid
CID 65629696
1-Prop-2-enoylpiperazine-2-carboxylic acid
CID 65636411
4-Prop-2-enylpiperazine-2-carboxylic acid
CID 70599934
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983
(2R)-2-methyl-4-prop-2-enoylpiperazine-2-carboxylic acid
CID 175568118
4-Prop-2-enoylpiperazine-2-carboxylic acid
CID 175942423
3-Oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
CID 2050809
3-[2-[Methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid
CID 42631243
3-[4-[2-Oxo-2-(propylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43397018
3-[4-[2-(Methylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397019
2-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetic acid
CID 43397409

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (CID 43397032) is 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid is C=CCNC(=O)CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is LCCZBRCOZOZYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/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).
What are the key properties of 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 255.32 g/mol, XLogP of -0.62, 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 is sourced from PubChem (CID 43397032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).