ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate

C9H17NO3 — CID 22967064

IUPACethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[N+](C)([O-])CC1
InChIInChI=1S/C9H17NO3/c1-3-13-9(11)8-4-6-10(2,12)7-5-8/h8H,3-7H2,1-2H3
InChIKeyKKFKQOABLSVWDA-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.90
Rot. Bonds2

About ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate

ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate (PubChem CID 22967064) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
PubChem CID22967064
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[N+](C)([O-])CC1
InChIInChI=1S/C9H17NO3/c1-3-13-9(11)8-4-6-10(2,12)7-5-8/h8H,3-7H2,1-2H3
InChIKeyKKFKQOABLSVWDA-UHFFFAOYSA-N
XLogP0.90
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.90
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 ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate (CID 22967064) is ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[N+](C)([O-])CC1.
What is the InChIKey of ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
The InChIKey is KKFKQOABLSVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-13-9(11)8-4-6-10(2,12)7-5-8/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate?
ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-oxidopiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 22967064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).