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

C13H26N2O2 — CID 94397150

IUPAC(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyAJYWPCICUHYKGL-NSHDSACASA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds4

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

(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid (PubChem CID 94397150) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
PubChem CID94397150
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyAJYWPCICUHYKGL-NSHDSACASA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
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2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
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2-[4-(2-propoxyethyl)piperazin-1-yl]propanoic acid
CID 106454666
4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-2-one
CID 58171906
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
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2-[4-(2-ethylbutyl)piperazin-1-yl]propanoic acid
CID 65062556
2-[1-(3,3-dimethylbutyl)azetidin-3-yl]propanoic acid
CID 116683997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid (CID 94397150) is (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCN(CCC(C)(C)C)CC1.
What is the InChIKey of (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid?
The InChIKey is AJYWPCICUHYKGL-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid?
(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 94397150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).