1-octanoyl-5-oxopiperazine-2-carboxylic acid

C13H22N2O4 — CID 107432834

IUPAC1-octanoyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-9-11(16)14-8-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyDOOSSSMDSZTZLE-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.76
Rot. Bonds7

About 1-octanoyl-5-oxopiperazine-2-carboxylic acid

1-octanoyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432834) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-octanoyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-octanoyl-5-oxopiperazine-2-carboxylic acid
PubChem CID107432834
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-octanoyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-9-11(16)14-8-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyDOOSSSMDSZTZLE-UHFFFAOYSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-5-oxopiperazine-2-carboxylic acid
CID 107439699
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944
1-(hexan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107438610
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432921
1-(4-ethoxypiperidine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107438116
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-[2-(dimethylamino)ethyl-propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438570
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190

Frequently Asked Questions

What is the IUPAC name of 1-octanoyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-octanoyl-5-oxopiperazine-2-carboxylic acid (CID 107432834) is 1-octanoyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-octanoyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-octanoyl-5-oxopiperazine-2-carboxylic acid is CCCCCCCC(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-octanoyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is DOOSSSMDSZTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-9-11(16)14-8-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 1-octanoyl-5-oxopiperazine-2-carboxylic acid?
1-octanoyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octanoyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).