1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid

C9H14N2O3 — CID 107439544

IUPAC1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid
SMILESC=C(C)CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(2)4-11-5-8(12)10-3-7(11)9(13)14/h7H,1,3-5H2,2H3,(H,10,12)(H,13,14)
InChIKeyWLDRDDRCHWPFBY-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid

1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439544) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107439544
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid
SMILESC=C(C)CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(2)4-11-5-8(12)10-3-7(11)9(13)14/h7H,1,3-5H2,2H3,(H,10,12)(H,13,14)
InChIKeyWLDRDDRCHWPFBY-UHFFFAOYSA-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-Methyl-5-oxopiperazine-2-carboxylic acid
CID 84107661
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
1-Methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid
CID 21341642
1-Acetyl-piperazine-2-carboxylic acid
CID 21701677
2-Acetamido-3-(4-methylpiperazin-1-yl)propanoic acid
CID 22293919
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
2-Amino-3-(2-methylprop-2-enoylamino)propanoic acid
CID 58271880
4-Acetylpiperazine-2-carboxylic acid
CID 58761966
5-Methyl-6-oxopiperazine-2-carboxylic acid
CID 59008372
(2R)-4-acetylpiperazine-2-carboxylic acid
CID 59703748
1-Propanoylpiperazine-2-carboxylic acid
CID 65629188
1-Prop-2-enylpiperazine-2-carboxylic acid
CID 65629696

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid (CID 107439544) is 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid is C=C(C)CN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is WLDRDDRCHWPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)4-11-5-8(12)10-3-7(11)9(13)14/h7H,1,3-5H2,2H3,(H,10,12)(H,13,14).
What are the key properties of 1-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-methylprop-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-(2-methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).