3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate

C13H24N2O3 — CID 58208526

IUPAC3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
SMILESCN1CCN(CCC(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)12(17)18-11(16)5-6-15-9-7-14(4)8-10-15/h5-10H2,1-4H3
InChIKeyHPFFHDXODOYCCJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.74
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate

3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate (PubChem CID 58208526) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
PubChem CID58208526
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate
SMILESCN1CCN(CCC(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)12(17)18-11(16)5-6-15-9-7-14(4)8-10-15/h5-10H2,1-4H3
InChIKeyHPFFHDXODOYCCJ-UHFFFAOYSA-N
XLogP0.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate (CID 58208526) is 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate is CN1CCN(CCC(=O)OC(=O)C(C)(C)C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate?
The InChIKey is HPFFHDXODOYCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)12(17)18-11(16)5-6-15-9-7-14(4)8-10-15/h5-10H2,1-4H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate?
3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate has a molecular weight of 256.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propanoyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58208526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).