2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate

C12H23NO3 — CID 58664571

IUPAC2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCC(C)(C)COC(=O)C1CC[N+](C)([O-])CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)9-16-11(14)10-5-7-13(4,15)8-6-10/h10H,5-9H2,1-4H3
InChIKeyOJGDDYGENOZSER-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.93
Rot. Bonds2

About 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate

2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate (PubChem CID 58664571) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
PubChem CID58664571
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCC(C)(C)COC(=O)C1CC[N+](C)([O-])CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)9-16-11(14)10-5-7-13(4,15)8-6-10/h10H,5-9H2,1-4H3
InChIKeyOJGDDYGENOZSER-UHFFFAOYSA-N
XLogP1.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate (CID 58664571) is 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate is CC(C)(C)COC(=O)C1CC[N+](C)([O-])CC1.
What is the InChIKey of 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The InChIKey is OJGDDYGENOZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)9-16-11(14)10-5-7-13(4,15)8-6-10/h10H,5-9H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 58664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).