methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate

C14H26N2O3 — CID 113221901

IUPACmethyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11-12(17)16-9-7-15(8-10-16)6-5-13(18)19-4/h5-11H2,1-4H3
InChIKeyIKXYFPGDXHLDHN-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.13
Rot. Bonds4

About methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate

methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate (PubChem CID 113221901) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
PubChem CID113221901
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11-12(17)16-9-7-15(8-10-16)6-5-13(18)19-4/h5-11H2,1-4H3
InChIKeyIKXYFPGDXHLDHN-UHFFFAOYSA-N
XLogP1.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
CID 90142666
1-[4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108569704
methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
methyl 3-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanoate
CID 79166118
propan-2-yl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 115536096
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate (CID 113221901) is methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate?
The InChIKey is IKXYFPGDXHLDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,3)11-12(17)16-9-7-15(8-10-16)6-5-13(18)19-4/h5-11H2,1-4H3.
What are the key properties of methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate?
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate has a molecular weight of 270.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 113221901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).