1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid

C7H13NO3 — CID 171383558

IUPAC1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1([O-])CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO3/c1-8(11)4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeySMBJYXFUHVZWSG-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.43
Rot. Bonds1

About 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid

1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid (PubChem CID 171383558) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid
PubChem CID171383558
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1([O-])CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO3/c1-8(11)4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeySMBJYXFUHVZWSG-UHFFFAOYSA-N
XLogP0.43
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetylpiperidine-4-carboxylic acid
CID 117255
1-Methylpiperidine-4-carboxylic acid
CID 2736939
4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1)
CID 2760043
1-Isopropylpiperidine-4-Carboxylic Acid
CID 6484187
1-Propylpiperidine-4-carboxylic acid hydrochloride
CID 43810467
1-Ethylpiperidine-4-carboxylic acid hydrochloride
CID 45075030
1-(Propan-2-yl)piperidine-4-carboxylic acid hydrochloride
CID 45075031
4-Fluoro-1-methylpiperidine-4-carboxylic acid hydrochloride
CID 91667882
4-Carboxy-1,1-Dimethylpiperidin-1-Ium
CID 71385008
1-Ethylpiperidine-4-carboxylic acid
CID 18783773
1-Propionyl-4-piperidinecarboxylic acid
CID 685155
1-Propylpiperidine-4-carboxylic acid
CID 16228244

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid (CID 171383558) is 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid is C[N+]1([O-])CCC(C(=O)O)CC1.
What is the InChIKey of 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid?
The InChIKey is SMBJYXFUHVZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8(11)4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid?
1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid has a molecular weight of 159.18 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxidopiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 171383558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).