ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate

C12H21N2O2+ — CID 24842304

IUPACethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate
SMILESC#CCC[N+]1(C)CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H21N2O2/c1-4-6-9-14(3)10-7-13(8-11-14)12(15)16-5-2/h1H,5-11H2,2-3H3/q+1
InChIKeySUDNYMGLVHHKTQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.93
Rot. Bonds3

About ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate

ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 24842304) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate
PubChem CID24842304
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Nameethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate
SMILESC#CCC[N+]1(C)CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H21N2O2/c1-4-6-9-14(3)10-7-13(8-11-14)12(15)16-5-2/h1H,5-11H2,2-3H3/q+1
InChIKeySUDNYMGLVHHKTQ-UHFFFAOYSA-N
XLogP0.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate (CID 24842304) is ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate is C#CCC[N+]1(C)CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate?
The InChIKey is SUDNYMGLVHHKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2/c1-4-6-9-14(3)10-7-13(8-11-14)12(15)16-5-2/h1H,5-11H2,2-3H3/q+1.
What are the key properties of ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate?
ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 24842304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).