methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide

C9H18INO3 — CID 3070302

IUPACmethyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
SMILESCOC(=O)C1C[N+](C)(C)CCC1O.[I-]
InChIInChI=1S/C9H18NO3.HI/c1-10(2)5-4-8(11)7(6-10)9(12)13-3;/h7-8,11H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyMFURBUYHNTUGFR-UHFFFAOYSA-M
MW315.15 g/mol
LogP-3.38
Rot. Bonds1

About methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide

methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide (PubChem CID 3070302) has the molecular formula C9H18INO3 and a molecular weight of 315.15 g/mol. Its IUPAC name is methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
PubChem CID3070302
Molecular FormulaC9H18INO3
Molecular Weight315.15 g/mol
Exact Mass315.03
IUPAC Namemethyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
SMILESCOC(=O)C1C[N+](C)(C)CCC1O.[I-]
InChIInChI=1S/C9H18NO3.HI/c1-10(2)5-4-8(11)7(6-10)9(12)13-3;/h7-8,11H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyMFURBUYHNTUGFR-UHFFFAOYSA-M
XLogP-3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The IUPAC name of methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide (CID 3070302) is methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide.
What is the SMILES notation for methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The canonical SMILES for methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide is COC(=O)C1C[N+](C)(C)CCC1O.[I-].
What is the InChIKey of methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The InChIKey is MFURBUYHNTUGFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO3.HI/c1-10(2)5-4-8(11)7(6-10)9(12)13-3;/h7-8,11H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide has a molecular weight of 315.15 g/mol, XLogP of -3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,1-dimethylpiperidin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 3070302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).