1-methylpiperidin-1-ium-3-carboxylate

C7H13NO2 — CID 78438595

IUPAC1-methylpiperidin-1-ium-3-carboxylate
SMILESC[NH+]1CCCC(C(=O)[O-])C1
InChIInChI=1S/C7H13NO2/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyAYIXGVABNMIOLK-UHFFFAOYSA-N
MW143.19 g/mol
LogP-2.34
Rot. Bonds1

About 1-methylpiperidin-1-ium-3-carboxylate

1-methylpiperidin-1-ium-3-carboxylate (PubChem CID 78438595) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-methylpiperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-methylpiperidin-1-ium-3-carboxylate
PubChem CID78438595
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-methylpiperidin-1-ium-3-carboxylate
SMILESC[NH+]1CCCC(C(=O)[O-])C1
InChIInChI=1S/C7H13NO2/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyAYIXGVABNMIOLK-UHFFFAOYSA-N
XLogP-2.34
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-1-ium-3-carboxylate?
The IUPAC name of 1-methylpiperidin-1-ium-3-carboxylate (CID 78438595) is 1-methylpiperidin-1-ium-3-carboxylate.
What is the SMILES notation for 1-methylpiperidin-1-ium-3-carboxylate?
The canonical SMILES for 1-methylpiperidin-1-ium-3-carboxylate is C[NH+]1CCCC(C(=O)[O-])C1.
What is the InChIKey of 1-methylpiperidin-1-ium-3-carboxylate?
The InChIKey is AYIXGVABNMIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-methylpiperidin-1-ium-3-carboxylate?
1-methylpiperidin-1-ium-3-carboxylate has a molecular weight of 143.19 g/mol, XLogP of -2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-1-ium-3-carboxylate is sourced from PubChem (CID 78438595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).