methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate

C11H18N2O2 — CID 115026946

IUPACmethyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate
SMILESCOC(=O)C#CCNC1CCN(C)CC1
InChIInChI=1S/C11H18N2O2/c1-13-8-5-10(6-9-13)12-7-3-4-11(14)15-2/h10,12H,5-9H2,1-2H3
InChIKeyARPRUEFPYLWSAP-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.15
Rot. Bonds2

About methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate

methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate (PubChem CID 115026946) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate
PubChem CID115026946
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate
SMILESCOC(=O)C#CCNC1CCN(C)CC1
InChIInChI=1S/C11H18N2O2/c1-13-8-5-10(6-9-13)12-7-3-4-11(14)15-2/h10,12H,5-9H2,1-2H3
InChIKeyARPRUEFPYLWSAP-UHFFFAOYSA-N
XLogP-0.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.15
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-[(1-methylpiperidin-4-yl)amino]but-2-ynoate?
The IUPAC name of methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate (CID 115026946) is methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate.
What is the SMILES notation for methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate?
The canonical SMILES for methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate is COC(=O)C#CCNC1CCN(C)CC1.
What is the InChIKey of methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate?
The InChIKey is ARPRUEFPYLWSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-13-8-5-10(6-9-13)12-7-3-4-11(14)15-2/h10,12H,5-9H2,1-2H3.
What are the key properties of methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate?
methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate has a molecular weight of 210.28 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpiperidin-4-yl)amino]but-2-ynoate is sourced from PubChem (CID 115026946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).