4-octylpiperazine-1-carboxylic acid

C13H26N2O2 — CID 22047855

IUPAC4-octylpiperazine-1-carboxylic acid
SMILESCCCCCCCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyXZHZUJYAOPTWSN-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.64
Rot. Bonds7

About 4-octylpiperazine-1-carboxylic acid

4-octylpiperazine-1-carboxylic acid (PubChem CID 22047855) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-octylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-octylpiperazine-1-carboxylic acid
PubChem CID22047855
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-octylpiperazine-1-carboxylic acid
SMILESCCCCCCCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyXZHZUJYAOPTWSN-UHFFFAOYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperazinium, 4-carboxy-1-dodecyl-1-methyl-, bromide, methyl ester
CID 3066171
2-Fluoroethyl(2-piperidin-1-ylethyl)carbamic acid
CID 87646145
Methyl 4-dodecyl-4-methylpiperazin-4-ium-1-carboxylate
CID 3066172
Pentyl(3-piperidin-1-ylpropyl)carbamic acid
CID 17924139
4-Propylpiperazine-1-carboxylic acid
CID 22047716
4-Cyclohexylpiperazine-1-carboxylic acid
CID 22047854
4-Butyl-1-piperazinecarboxylic acid
CID 22047952
4-Cycloheptylpiperazine-1-carboxylic acid
CID 22047978
4-Hexylpiperazine-1-carboxylic acid
CID 23023143
4-Pentylpiperazine-1-carboxylic acid
CID 23023158
Ethyl(octyl)carbamic acid
CID 53696377
1-Butylpiperidin-1-ium-1-carboxylic acid
CID 57046297

Frequently Asked Questions

What is the IUPAC name of 4-octylpiperazine-1-carboxylic acid?
The IUPAC name of 4-octylpiperazine-1-carboxylic acid (CID 22047855) is 4-octylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-octylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-octylpiperazine-1-carboxylic acid is CCCCCCCCN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-octylpiperazine-1-carboxylic acid?
The InChIKey is XZHZUJYAOPTWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17/h2-12H2,1H3,(H,16,17).
What are the key properties of 4-octylpiperazine-1-carboxylic acid?
4-octylpiperazine-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylpiperazine-1-carboxylic acid is sourced from PubChem (CID 22047855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).