3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid

C12H24N2O2 — CID 43585421

IUPAC3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)14-7-5-13(6-8-14)10(3)4/h9-11H,5-8H2,1-4H3,(H,15,16)
InChIKeyBMEOJHOMTFVZAS-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.12
Rot. Bonds4

About 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid

3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 43585421) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
PubChem CID43585421
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)14-7-5-13(6-8-14)10(3)4/h9-11H,5-8H2,1-4H3,(H,15,16)
InChIKeyBMEOJHOMTFVZAS-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-sec-Butyl-piperazin-1-yl)-acetic acid
CID 2757327
3-Methyl-2-(piperidin-1-yl)butanoic acid hydrochloride
CID 45792024
2-[Carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 23326141
(2S)-2-(4-cyclopentylpiperazin-1-yl)butanoic acid
CID 129367844
(1-Carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
Valine betaine
CID 15003842
Ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
CID 3065844
3-Methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 55140001
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 62968589
2-[4-(3-Fluoropropyl)piperazin-1-yl]propanoic acid
CID 81114597
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]butanoic acid
CID 120488390
2-[4-(2,2,3,3-Tetrafluoropropyl)piperazin-1-yl]butanoic acid
CID 120488471

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid (CID 43585421) is 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid is CC(C)C(C(=O)O)N1CCN(C(C)C)CC1.
What is the InChIKey of 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is BMEOJHOMTFVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)11(12(15)16)14-7-5-13(6-8-14)10(3)4/h9-11H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 43585421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).