ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide

C10H20INO2 — CID 6452722

IUPACethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide
SMILESCCOC(=O)C1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-4-13-10(12)9-5-7-11(2,3)8-6-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyBXEPTAGEPPHUDX-UHFFFAOYSA-M
MW313.18 g/mol
LogP-1.96
Rot. Bonds2

About ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide

ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide (PubChem CID 6452722) has the molecular formula C10H20INO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide.

Molecular Properties

Compound Nameethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide
PubChem CID6452722
Molecular FormulaC10H20INO2
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Nameethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide
SMILESCCOC(=O)C1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-4-13-10(12)9-5-7-11(2,3)8-6-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyBXEPTAGEPPHUDX-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 ≤ 500313.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-piperidinecarboxylate
CID 70770
Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate
CID 74605
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
2-(4-(Ethoxycarbonyl)piperidin-1-yl)acetic acid
CID 52903749
4-Piperidinebutyric acid, methyl ester
CID 3047641
Ethyl 1-(2-chloroethyl)piperidine-4-carboxylate
CID 61287119
Methyl 4-carbethoxy-1-piperidineacetate
CID 260383
N-[18F]Fluoroethylpiperidin-4ylmethyl acetate
CID 46172914
[1-(2-Fluoroethyl)piperidin-4-yl]methyl butanoate
CID 10105300
[1-(2-Fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide?
The IUPAC name of ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide (CID 6452722) is ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide.
What is the SMILES notation for ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide?
The canonical SMILES for ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide is CCOC(=O)C1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide?
The InChIKey is BXEPTAGEPPHUDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.HI/c1-4-13-10(12)9-5-7-11(2,3)8-6-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide?
ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide has a molecular weight of 313.18 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 ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate iodide is sourced from PubChem (CID 6452722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).