4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid

C14H28N2O2 — CID 65248291

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid
SMILESCCC(C)N1CCN(CCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-5-12(2)16-10-8-15(9-11-16)7-6-14(3,4)13(17)18/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyPGAQEQJVVLBGDV-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.90
Rot. Bonds6

About 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid

4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 65248291) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid
PubChem CID65248291
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid
SMILESCCC(C)N1CCN(CCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-5-12(2)16-10-8-15(9-11-16)7-6-14(3,4)13(17)18/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyPGAQEQJVVLBGDV-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid (CID 65248291) is 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid is CCC(C)N1CCN(CCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is PGAQEQJVVLBGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-12(2)16-10-8-15(9-11-16)7-6-14(3,4)13(17)18/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid?
4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).