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

C12H21N3O3 — CID 79278145

IUPAC3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid
SMILESC=CCNCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O3/c1-2-4-13-10-11(16)15-8-6-14(7-9-15)5-3-12(17)18/h2,13H,1,3-10H2,(H,17,18)
InChIKeyUUFQUSNTGYCVHZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.62
Rot. Bonds7

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

3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 79278145) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid
PubChem CID79278145
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid
SMILESC=CCNCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O3/c1-2-4-13-10-11(16)15-8-6-14(7-9-15)5-3-12(17)18/h2,13H,1,3-10H2,(H,17,18)
InChIKeyUUFQUSNTGYCVHZ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid (CID 79278145) is 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid is C=CCNCC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is UUFQUSNTGYCVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-2-4-13-10-11(16)15-8-6-14(7-9-15)5-3-12(17)18/h2,13H,1,3-10H2,(H,17,18).
What are the key properties of 3-[4-[2-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(prop-2-enylamino)acetyl]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-(prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79278145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).