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

C12H24N2O4 — CID 82770780

IUPAC3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid
SMILESCC(C)(O)CN1CCN(CC(O)CC(=O)O)CC1
InChIInChI=1S/C12H24N2O4/c1-12(2,18)9-14-5-3-13(4-6-14)8-10(15)7-11(16)17/h10,15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyPWLMZMUVUZUGOG-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.79
Rot. Bonds6

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

3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid (PubChem CID 82770780) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid
PubChem CID82770780
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid
SMILESCC(C)(O)CN1CCN(CC(O)CC(=O)O)CC1
InChIInChI=1S/C12H24N2O4/c1-12(2,18)9-14-5-3-13(4-6-14)8-10(15)7-11(16)17/h10,15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyPWLMZMUVUZUGOG-UHFFFAOYSA-N
XLogP-0.79
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-3-hydroxybutanoic acid
CID 82774888
3-hydroxy-4-morpholin-4-ylbutanoic acid
CID 79006775
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
4-(3,3-dimethylpyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 82770051
tert-butyl 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]propanoate
CID 64688531
3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid
CID 82771064
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 82768968
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107030633
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
CID 106741463
3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 62777980
methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid (CID 82770780) is 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid is CC(C)(O)CN1CCN(CC(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid?
The InChIKey is PWLMZMUVUZUGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,18)9-14-5-3-13(4-6-14)8-10(15)7-11(16)17/h10,15,18H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid?
3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 82770780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).