methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide

C10H20BrNO2 — CID 3048291

IUPACmethyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide
SMILESCC[N+]1(C)CCCC(C(=O)OC)C1.[Br-]
InChIInChI=1S/C10H20NO2.BrH/c1-4-11(2)7-5-6-9(8-11)10(12)13-3;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyJEQOWHMYDQGXIN-UHFFFAOYSA-M
MW266.18 g/mol
LogP-1.96
Rot. Bonds2

About methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide

methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide (PubChem CID 3048291) has the molecular formula C10H20BrNO2 and a molecular weight of 266.18 g/mol. Its IUPAC name is methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Namemethyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide
PubChem CID3048291
Molecular FormulaC10H20BrNO2
Molecular Weight266.18 g/mol
Exact Mass265.07
IUPAC Namemethyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide
SMILESCC[N+]1(C)CCCC(C(=O)OC)C1.[Br-]
InChIInChI=1S/C10H20NO2.BrH/c1-4-11(2)7-5-6-9(8-11)10(12)13-3;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyJEQOWHMYDQGXIN-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-1.96
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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Related Compounds

methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethane;methyl cyclohexanecarboxylate
CID 90871014
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
methyl (3S)-1-(2-ethoxyethyl)piperidine-3-carboxylate
CID 79038653
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
CID 3065836
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide?
The IUPAC name of methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide (CID 3048291) is methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide.
What is the SMILES notation for methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide?
The canonical SMILES for methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide is CC[N+]1(C)CCCC(C(=O)OC)C1.[Br-].
What is the InChIKey of methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide?
The InChIKey is JEQOWHMYDQGXIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.BrH/c1-4-11(2)7-5-6-9(8-11)10(12)13-3;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide?
methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide has a molecular weight of 266.18 g/mol, XLogP of -1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 3048291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).