2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid

C14H18N2O3 — CID 155346652

IUPAC2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid
SMILESC=C/C=C1/NC(=O)C(C(C)(C)C(=O)O)N/C1=C/C=C
InChIInChI=1S/C14H18N2O3/c1-5-7-9-10(8-6-2)16-12(17)11(15-9)14(3,4)13(18)19/h5-8,11,15H,1-2H2,3-4H3,(H,16,17)(H,18,19)/b9-7+,10-8+
InChIKeyICKHGUVYLAVJSP-FIFLTTCUSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds4

About 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid

2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid (PubChem CID 155346652) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid
PubChem CID155346652
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid
SMILESC=C/C=C1/NC(=O)C(C(C)(C)C(=O)O)N/C1=C/C=C
InChIInChI=1S/C14H18N2O3/c1-5-7-9-10(8-6-2)16-12(17)11(15-9)14(3,4)13(18)19/h5-8,11,15H,1-2H2,3-4H3,(H,16,17)(H,18,19)/b9-7+,10-8+
InChIKeyICKHGUVYLAVJSP-FIFLTTCUSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid (CID 155346652) is 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid is C=C/C=C1/NC(=O)C(C(C)(C)C(=O)O)N/C1=C/C=C.
What is the InChIKey of 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid?
The InChIKey is ICKHGUVYLAVJSP-FIFLTTCUSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-7-9-10(8-6-2)16-12(17)11(15-9)14(3,4)13(18)19/h5-8,11,15H,1-2H2,3-4H3,(H,16,17)(H,18,19)/b9-7+,10-8+.
What are the key properties of 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid?
2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid is sourced from PubChem (CID 155346652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).