2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate

C14H29N2O2+ — CID 70887235

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate
SMILESCNC(C)(C)CC(=O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C14H29N2O2/c1-14(2,15-3)12-13(17)18-11-10-16(4)8-6-5-7-9-16/h15H,5-12H2,1-4H3/q+1
InChIKeyJPKSRSUANGLAIM-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.55
Rot. Bonds6

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate (PubChem CID 70887235) has the molecular formula C14H29N2O2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate
PubChem CID70887235
Molecular FormulaC14H29N2O2+
Molecular Weight257.40 g/mol
Exact Mass257.22
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate
SMILESCNC(C)(C)CC(=O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C14H29N2O2/c1-14(2,15-3)12-13(17)18-11-10-16(4)8-6-5-7-9-16/h15H,5-12H2,1-4H3/q+1
InChIKeyJPKSRSUANGLAIM-UHFFFAOYSA-N
XLogP1.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate (CID 70887235) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate is CNC(C)(C)CC(=O)OCC[N+]1(C)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate?
The InChIKey is JPKSRSUANGLAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O2/c1-14(2,15-3)12-13(17)18-11-10-16(4)8-6-5-7-9-16/h15H,5-12H2,1-4H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate has a molecular weight of 257.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate is sourced from PubChem (CID 70887235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).