methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate

C15H28N2O2 — CID 77100878

IUPACmethyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCN(C(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-6-13(14(18)19-5)7-8-16-9-11-17(12-10-16)15(2,3)4/h7H,6,8-12H2,1-5H3
InChIKeyXXESADQKJQPLDE-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.91
Rot. Bonds4

About methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate

methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate (PubChem CID 77100878) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate
PubChem CID77100878
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCN(C(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-6-13(14(18)19-5)7-8-16-9-11-17(12-10-16)15(2,3)4/h7H,6,8-12H2,1-5H3
InChIKeyXXESADQKJQPLDE-UHFFFAOYSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate (CID 77100878) is methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate is CCC(=CCN1CCN(C(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate?
The InChIKey is XXESADQKJQPLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-6-13(14(18)19-5)7-8-16-9-11-17(12-10-16)15(2,3)4/h7H,6,8-12H2,1-5H3.
What are the key properties of methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate?
methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylpiperazin-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).