2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride

C9H20Cl2N2O2 — CID 146155279

IUPAC2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride
SMILESCC(C)(CN1CCNCC1)C(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O2.2ClH/c1-9(2,8(12)13)7-11-5-3-10-4-6-11;;/h10H,3-7H2,1-2H3,(H,12,13);2*1H
InChIKeyBQCQNICLTZLUGF-UHFFFAOYSA-N
MW259.18 g/mol
LogP0.85
Rot. Bonds3

About 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride

2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride (PubChem CID 146155279) has the molecular formula C9H20Cl2N2O2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride
PubChem CID146155279
Molecular FormulaC9H20Cl2N2O2
Molecular Weight259.18 g/mol
Exact Mass258.09
IUPAC Name2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride
SMILESCC(C)(CN1CCNCC1)C(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O2.2ClH/c1-9(2,8(12)13)7-11-5-3-10-4-6-11;;/h10H,3-7H2,1-2H3,(H,12,13);2*1H
InChIKeyBQCQNICLTZLUGF-UHFFFAOYSA-N
XLogP0.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Piperazinyl)propionic acid
CID 1837374
3-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride
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3-(Piperazin-1-yl)propanoic acid dihydrochloride
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Methyl 3-(piperazin-1-yl)propanoate dihydrochloride
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Methyl 2,2-dimethyl-3-(piperazin-1-yl)propanoate dihydrochloride
CID 68155933
3-(4-Ethylpiperazin-1-yl)propanoic acid dihydrochloride
CID 45074891
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 124220506
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 20984892
Methyl 2,2-dimethyl-3-(piperazin-1-yl)propanoate
CID 22120220
2,2-Dimethyl-3-(piperazin-1-yl)propanoic acid
CID 60205087
3-(4-Methylpiperazin-1-ium-1-yl)propanoate
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CID 51589872

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride?
The IUPAC name of 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride (CID 146155279) is 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride.
What is the SMILES notation for 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride?
The canonical SMILES for 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride is CC(C)(CN1CCNCC1)C(=O)O.Cl.Cl.
What is the InChIKey of 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride?
The InChIKey is BQCQNICLTZLUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.2ClH/c1-9(2,8(12)13)7-11-5-3-10-4-6-11;;/h10H,3-7H2,1-2H3,(H,12,13);2*1H.
What are the key properties of 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride?
2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride has a molecular weight of 259.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-piperazin-1-ylpropanoic acid;dihydrochloride is sourced from PubChem (CID 146155279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).