ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate

C13H24N2O3 — CID 63897382

IUPACethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H24N2O3/c1-5-18-12(17)8-11(16)9-15-7-6-14(4)13(2,3)10-15/h5-10H2,1-4H3
InChIKeyYBSHAYOQDDWBNX-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.53
Rot. Bonds5

About ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate

ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate (PubChem CID 63897382) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
PubChem CID63897382
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H24N2O3/c1-5-18-12(17)8-11(16)9-15-7-6-14(4)13(2,3)10-15/h5-10H2,1-4H3
InChIKeyYBSHAYOQDDWBNX-UHFFFAOYSA-N
XLogP0.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate (CID 63897382) is ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate is CCOC(=O)CC(=O)CN1CCN(C)C(C)(C)C1.
What is the InChIKey of ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The InChIKey is YBSHAYOQDDWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-18-12(17)8-11(16)9-15-7-6-14(4)13(2,3)10-15/h5-10H2,1-4H3.
What are the key properties of ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate?
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate has a molecular weight of 256.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate is sourced from PubChem (CID 63897382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).