1-octyl-5-oxopiperazine-2-carboxylic acid

C13H24N2O3 — CID 107439699

IUPAC1-octyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-3-4-5-6-7-8-15-10-12(16)14-9-11(15)13(17)18/h11H,2-10H2,1H3,(H,14,16)(H,17,18)
InChIKeyUPIHGSWRXBHDQA-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.23
Rot. Bonds8

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

1-octyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439699) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-octyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-octyl-5-oxopiperazine-2-carboxylic acid
PubChem CID107439699
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-octyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-3-4-5-6-7-8-15-10-12(16)14-9-11(15)13(17)18/h11H,2-10H2,1H3,(H,14,16)(H,17,18)
InChIKeyUPIHGSWRXBHDQA-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.23
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-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439659
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
CID 107439843
5-oxo-1-pent-4-ynylpiperazine-2-carboxylic acid
CID 107439682
1-octanoyl-5-oxopiperazine-2-carboxylic acid
CID 107432834
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980
5-oxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carboxylic acid
CID 107439882
1-(3-ethoxy-2-hydroxypropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439729
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439547
1-(hexan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107438610
5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
CID 107439870
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439869
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741

Frequently Asked Questions

What is the IUPAC name of 1-octyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-octyl-5-oxopiperazine-2-carboxylic acid (CID 107439699) is 1-octyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-octyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-octyl-5-oxopiperazine-2-carboxylic acid is CCCCCCCCN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-octyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is UPIHGSWRXBHDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-3-4-5-6-7-8-15-10-12(16)14-9-11(15)13(17)18/h11H,2-10H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-octyl-5-oxopiperazine-2-carboxylic acid?
1-octyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).