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

C13H23N3O3 — CID 43522463

IUPAC3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)C(C)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-3-5-14-13(19)11(2)16-9-7-15(8-10-16)6-4-12(17)18/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18)
InChIKeyFBOKVXFEVZZEEL-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.23
Rot. Bonds7

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

3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 43522463) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid
PubChem CID43522463
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)C(C)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-3-5-14-13(19)11(2)16-9-7-15(8-10-16)6-4-12(17)18/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18)
InChIKeyFBOKVXFEVZZEEL-UHFFFAOYSA-N
XLogP-0.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.23
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

2-(4-methylpiperazin-1-yl)-N-prop-2-enylpropanamide
CID 3229462
2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 101340093
(3S)-3-methyl-1-prop-2-enylpiperazine-2,5-dione
CID 10844831
3-[[2-(4-Methylpiperazin-1-yl)acetyl]amino]propanoic acid
CID 20719694
2-Acetamido-3-(4-methylpiperazin-1-yl)propanoic acid
CID 22293919
(3S,6R)-3,6-Dimethyl-1-prop-2-EN-1-ylpiperazine-2,5-dione
CID 45099837
(3R,6S)-3,6-dimethyl-1-prop-2-enylpiperazine-2,5-dione
CID 54536912
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
1-Prop-2-enylpiperazine-2-carboxylic acid
CID 65629696
1-Prop-2-enoylpiperazine-2-carboxylic acid
CID 65636411
3-[2-(Propylcarbamoyl)piperazin-1-yl]propanoic acid
CID 67207616
4-Prop-2-enylpiperazine-2-carboxylic acid
CID 70599934

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid (CID 43522463) is 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid is C=CCNC(=O)C(C)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is FBOKVXFEVZZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-5-14-13(19)11(2)16-9-7-15(8-10-16)6-4-12(17)18/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).