methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide

C9H19BrNO2+ — CID 126959672

IUPACmethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide
SMILESBr.COC(=O)C1CCC[N+](C)(C)C1
InChIInChI=1S/C9H18NO2.BrH/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;
InChIKeyYWEKUYYAXPTNCT-UHFFFAOYSA-N
MW253.16 g/mol
LogP1.22
Rot. Bonds1

About methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide

methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide (PubChem CID 126959672) has the molecular formula C9H19BrNO2+ and a molecular weight of 253.16 g/mol. Its IUPAC name is methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide
PubChem CID126959672
Molecular FormulaC9H19BrNO2+
Molecular Weight253.16 g/mol
Exact Mass252.06
IUPAC Namemethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide
SMILESBr.COC(=O)C1CCC[N+](C)(C)C1
InChIInChI=1S/C9H18NO2.BrH/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;
InChIKeyYWEKUYYAXPTNCT-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 51.22
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 methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide?
The IUPAC name of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide (CID 126959672) is methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide.
What is the SMILES notation for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide?
The canonical SMILES for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide is Br.COC(=O)C1CCC[N+](C)(C)C1.
What is the InChIKey of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide?
The InChIKey is YWEKUYYAXPTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2.BrH/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;.
What are the key properties of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide?
methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide has a molecular weight of 253.16 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate;hydrobromide is sourced from PubChem (CID 126959672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).