ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate

C11H20N2O3 — CID 45104528

IUPACethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CCN(C)CC1
InChIInChI=1S/C11H20N2O3/c1-4-16-11(15)10(9(2)14)13-7-5-12(3)6-8-13/h10H,4-8H2,1-3H3
InChIKeyRDAFBLCGXUPLKP-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.25
Rot. Bonds4

About ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate

ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate (PubChem CID 45104528) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate
PubChem CID45104528
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CCN(C)CC1
InChIInChI=1S/C11H20N2O3/c1-4-16-11(15)10(9(2)14)13-7-5-12(3)6-8-13/h10H,4-8H2,1-3H3
InChIKeyRDAFBLCGXUPLKP-UHFFFAOYSA-N
XLogP-0.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.25
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

ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
CID 20833930
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
3-(4-methylpiperazin-1-yl)pentan-2-one
CID 173103294
ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
CID 65422300
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
ethyl 2-(4-methylpiperazin-1-yl)-2-(2-methyl-3-pyridinyl)acetate
CID 59570462
3-methyl-2-(4-methylpiperazin-1-yl)pentanoic acid
CID 65420109
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
CID 15300719
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate (CID 45104528) is ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)N1CCN(C)CC1.
What is the InChIKey of ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate?
The InChIKey is RDAFBLCGXUPLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-16-11(15)10(9(2)14)13-7-5-12(3)6-8-13/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate?
ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylpiperazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 45104528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).