1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid

C9H14N2O3 — CID 107439980

IUPAC1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
SMILESC/C=C/CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-11-6-8(12)10-5-7(11)9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14)/b3-2+
InChIKeyCABVOXMMMRSVEB-NSCUHMNNSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds3

About 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid

1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439980) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439980
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
SMILESC/C=C/CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-11-6-8(12)10-5-7(11)9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14)/b3-2+
InChIKeyCABVOXMMMRSVEB-NSCUHMNNSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-5-oxopiperazine-2-carboxylic acid
CID 107439699
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
CID 107439843
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439547
1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439659
5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
CID 107439870
5-oxo-1-pent-4-ynylpiperazine-2-carboxylic acid
CID 107439682
1-(3-ethoxy-2-hydroxypropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439729
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439869
1-[2-(cycloheptylamino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439854
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
5-oxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carboxylic acid
CID 107439882
1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439741

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid (CID 107439980) is 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid is C/C=C/CN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is CABVOXMMMRSVEB-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-4-11-6-8(12)10-5-7(11)9(13)14/h2-3,7H,4-6H2,1H3,(H,10,12)(H,13,14)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid?
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).