methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride

C8H14ClNO3 — CID 25647

IUPACmethyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCOC(=O)C1C[NH+](C)CCC1=O.[Cl-]
InChIInChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
InChIKeyXZHNOMMEHHXDTP-UHFFFAOYSA-N
MW207.66 g/mol
LogP-4.73
Rot. Bonds1

About methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride

methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride (PubChem CID 25647) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride
PubChem CID25647
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Namemethyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCOC(=O)C1C[NH+](C)CCC1=O.[Cl-]
InChIInChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
InChIKeyXZHNOMMEHHXDTP-UHFFFAOYSA-N
XLogP-4.73
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 5-4.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 98969
CID 98969
CID 97773
CID 97773
CID 25648
CID 25648
CID 107315
CID 107315
CID 2771296
CID 2771296
CID 185582
CID 185582
CID 187784
CID 187784
CID 2724028
CID 2724028
CID 6602939
CID 6602939
CID 421876
CID 421876
CID 107316
CID 107316
CID 351626
CID 351626

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
The IUPAC name of methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride (CID 25647) is methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride.
What is the SMILES notation for methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
The canonical SMILES for methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride is COC(=O)C1C[NH+](C)CCC1=O.[Cl-].
What is the InChIKey of methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
The InChIKey is XZHNOMMEHHXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H.
What are the key properties of methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride has a molecular weight of 207.66 g/mol, XLogP of -4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-oxopiperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 25647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).