(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid

C17H26N2O2 — CID 124623182

IUPAC(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-4-15(16(20)21)18-10-11-19(17(2,3)13-18)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyZWKXWHXMQYOERN-HNNXBMFYSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid

(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid (PubChem CID 124623182) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid
PubChem CID124623182
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-4-15(16(20)21)18-10-11-19(17(2,3)13-18)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyZWKXWHXMQYOERN-HNNXBMFYSA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid (CID 124623182) is (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid is CC[C@@H](C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1.
What is the InChIKey of (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid?
The InChIKey is ZWKXWHXMQYOERN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-15(16(20)21)18-10-11-19(17(2,3)13-18)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid?
(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 124623182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).