3-(4-methylpiperazin-1-yl)propaneperoxoic acid

C8H16N2O3 — CID 139522167

IUPAC3-(4-methylpiperazin-1-yl)propaneperoxoic acid
SMILESCN1CCN(CCC(=O)OO)CC1
InChIInChI=1S/C8H16N2O3/c1-9-4-6-10(7-5-9)3-2-8(11)13-12/h12H,2-7H2,1H3
InChIKeyFNQHAIFNRMVIKX-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.36
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)propaneperoxoic acid

3-(4-methylpiperazin-1-yl)propaneperoxoic acid (PubChem CID 139522167) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propaneperoxoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propaneperoxoic acid
PubChem CID139522167
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-(4-methylpiperazin-1-yl)propaneperoxoic acid
SMILESCN1CCN(CCC(=O)OO)CC1
InChIInChI=1S/C8H16N2O3/c1-9-4-6-10(7-5-9)3-2-8(11)13-12/h12H,2-7H2,1H3
InChIKeyFNQHAIFNRMVIKX-UHFFFAOYSA-N
XLogP-0.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
CID 58208526
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
CID 899972
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propaneperoxoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propaneperoxoic acid (CID 139522167) is 3-(4-methylpiperazin-1-yl)propaneperoxoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propaneperoxoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propaneperoxoic acid is CN1CCN(CCC(=O)OO)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propaneperoxoic acid?
The InChIKey is FNQHAIFNRMVIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-9-4-6-10(7-5-9)3-2-8(11)13-12/h12H,2-7H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propaneperoxoic acid?
3-(4-methylpiperazin-1-yl)propaneperoxoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propaneperoxoic acid is sourced from PubChem (CID 139522167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).