3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid

C13H26N2O2 — CID 79407769

IUPAC3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
SMILESCCC(C)N1CCN(C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-5-10(2)14-6-8-15(9-7-14)12(4)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyHSFWMKOAMGIULF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds5

About 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid

3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid (PubChem CID 79407769) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
PubChem CID79407769
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
SMILESCCC(C)N1CCN(C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-5-10(2)14-6-8-15(9-7-14)12(4)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyHSFWMKOAMGIULF-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 79407898
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
CID 79406804
3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
CID 79407238
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
CID 79413725
1-butan-2-ylpiperidine-4-carboxylic acid
CID 43441619
2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
CID 64703146
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
4-amino-3-(4-butan-2-ylpiperazin-1-yl)-N-propan-2-ylbutanamide
CID 66431392
(4-butan-2-ylpiperazin-1-yl)-(4-ethylpiperidin-1-yl)methanone
CID 176984609

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid (CID 79407769) is 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid is CCC(C)N1CCN(C(C)C(C)C(=O)O)CC1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid?
The InChIKey is HSFWMKOAMGIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-10(2)14-6-8-15(9-7-14)12(4)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid?
3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79407769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).