2-(1-methylpiperidin-1-ium-1-yl)acetate

C8H15NO2 — CID 5249624

IUPAC2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO2/c1-9(7-8(10)11)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyCRXFBHQGNFQOHL-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.63
Rot. Bonds2

About 2-(1-methylpiperidin-1-ium-1-yl)acetate

2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 5249624) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID5249624
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO2/c1-9(7-8(10)11)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyCRXFBHQGNFQOHL-UHFFFAOYSA-N
XLogP-0.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)acetate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 5249624) is 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)acetate is C[N+]1(CC(=O)[O-])CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is CRXFBHQGNFQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-9(7-8(10)11)5-3-2-4-6-9/h2-7H2,1H3.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)acetate?
2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 157.21 g/mol, XLogP of -0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 5249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).