2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid

C12H22N2O3 — CID 122099739

IUPAC2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C12H22N2O3/c1-4-10(12(16)17)13-5-6-14(7-9(2)3)11(15)8-13/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyUEBFCPOKXWGSLY-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.65
Rot. Bonds5

About 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid

2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid (PubChem CID 122099739) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid
PubChem CID122099739
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C12H22N2O3/c1-4-10(12(16)17)13-5-6-14(7-9(2)3)11(15)8-13/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyUEBFCPOKXWGSLY-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-Ethyl-4-methyl-2,3-dioxo-1-piperazineacetic acid
CID 20955814
(4-Butanoylpiperazin-1-YL)acetic acid
CID 28705027
4-Cyclohexyl-alpha-ethyl-2,3-dioxo-1-piperazineacetic acid
CID 20955815
3-Methyl-2-(N-methylacetamido)butanoic acid
CID 15640236
N-Acetyl-N-methyl-L-valine
CID 45122376
2-[4-(4,4,4-Trifluorobutanoyl)piperazin-1-yl]propanoic acid
CID 65711908
2-(4-(2-Fluoroethyl)piperazin-1-yl)butanoic acid
CID 121201939
2-[3-Oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 121924529
(2R)-2-[4-(2-fluoroethyl)piperazin-1-yl]butanoic acid
CID 129491019
(2S)-2-[4-(2-fluoroethyl)piperazin-1-yl]butanoic acid
CID 129491020
2-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]butanoic acid
CID 165913885
2-(2,2-Dimethyl-3-oxopiperazin-1-yl)propanoic acid
CID 3157129

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid (CID 122099739) is 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(CC(C)C)C(=O)C1.
What is the InChIKey of 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid?
The InChIKey is UEBFCPOKXWGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-10(12(16)17)13-5-6-14(7-9(2)3)11(15)8-13/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid?
2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 122099739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).