2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid

C15H28N2O3 — CID 63833922

IUPAC2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CC(C)C(C)(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-11(15(3,4)5)10-13(18)17-8-6-16(7-9-17)12(2)14(19)20/h11-12H,6-10H2,1-5H3,(H,19,20)
InChIKeyKYJZLMGCTRMBJZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid

2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid (PubChem CID 63833922) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
PubChem CID63833922
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CC(C)C(C)(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-11(15(3,4)5)10-13(18)17-8-6-16(7-9-17)12(2)14(19)20/h11-12H,6-10H2,1-5H3,(H,19,20)
InChIKeyKYJZLMGCTRMBJZ-UHFFFAOYSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148
2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 113307645
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-(4-nonanoylpiperazin-1-yl)propanoic acid
CID 62317785
2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
CID 79811102
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62310681
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 62309888
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651
2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
CID 103513248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid (CID 63833922) is 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)CC(C)C(C)(C)C)CC1.
What is the InChIKey of 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is KYJZLMGCTRMBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(15(3,4)5)10-13(18)17-8-6-16(7-9-17)12(2)14(19)20/h11-12H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid?
2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63833922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).