methyl 4-piperazin-1-ylbut-2-ynoate

C9H14N2O2 — CID 115016129

IUPACmethyl 4-piperazin-1-ylbut-2-ynoate
SMILESCOC(=O)C#CCN1CCNCC1
InChIInChI=1S/C9H14N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,4-8H2,1H3
InChIKeyGCRYYMQWFCIZIH-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.93
Rot. Bonds1

About methyl 4-piperazin-1-ylbut-2-ynoate

methyl 4-piperazin-1-ylbut-2-ynoate (PubChem CID 115016129) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 4-piperazin-1-ylbut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-piperazin-1-ylbut-2-ynoate
PubChem CID115016129
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 4-piperazin-1-ylbut-2-ynoate
SMILESCOC(=O)C#CCN1CCNCC1
InChIInChI=1S/C9H14N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,4-8H2,1H3
InChIKeyGCRYYMQWFCIZIH-UHFFFAOYSA-N
XLogP-0.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-piperazin-1-ylbut-2-ynoate?
The IUPAC name of methyl 4-piperazin-1-ylbut-2-ynoate (CID 115016129) is methyl 4-piperazin-1-ylbut-2-ynoate.
What is the SMILES notation for methyl 4-piperazin-1-ylbut-2-ynoate?
The canonical SMILES for methyl 4-piperazin-1-ylbut-2-ynoate is COC(=O)C#CCN1CCNCC1.
What is the InChIKey of methyl 4-piperazin-1-ylbut-2-ynoate?
The InChIKey is GCRYYMQWFCIZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,4-8H2,1H3.
What are the key properties of methyl 4-piperazin-1-ylbut-2-ynoate?
methyl 4-piperazin-1-ylbut-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of -0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-piperazin-1-ylbut-2-ynoate is sourced from PubChem (CID 115016129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).