ethyl 1-oxopiperidin-1-ium-4-carboxylate

C8H14NO3+ — CID 57483989

IUPACethyl 1-oxopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[N+](=O)CC1
InChIInChI=1S/C8H14NO3/c1-2-12-8(10)7-3-5-9(11)6-4-7/h7H,2-6H2,1H3/q+1
InChIKeyUBHZPJDPSYZXIZ-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.74
Rot. Bonds2

About ethyl 1-oxopiperidin-1-ium-4-carboxylate

ethyl 1-oxopiperidin-1-ium-4-carboxylate (PubChem CID 57483989) has the molecular formula C8H14NO3+ and a molecular weight of 172.20 g/mol. Its IUPAC name is ethyl 1-oxopiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxopiperidin-1-ium-4-carboxylate
PubChem CID57483989
Molecular FormulaC8H14NO3+
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Nameethyl 1-oxopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[N+](=O)CC1
InChIInChI=1S/C8H14NO3/c1-2-12-8(10)7-3-5-9(11)6-4-7/h7H,2-6H2,1H3/q+1
InChIKeyUBHZPJDPSYZXIZ-UHFFFAOYSA-N
XLogP0.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
N-Methylisonipecotic acid, ethyl ester, hydrochloride
CID 52991957
Ethyl 1-nitrosopiperidine-4-carboxylate
CID 122432208
1-nitroso-4-Piperidinecarboxylic acid methyl ester
CID 12666814
N-Methylpethidine
CID 6452722
Ethyl 1-butylpiperidine-4-carboxylate
CID 9990801
Ethyl 1-propyl-piperidine-4-carboxylate
CID 21202791
Ethyl 1-(2-fluoroethyl)piperidine-4-carboxylate
CID 79317038
Ethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 135152147
Ethyl 1-fluoropiperidine-4-carboxylate
CID 149676262
Ethyl 1-(3-fluoropropyl)piperidine-4-carboxylate
CID 81113197

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxopiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-oxopiperidin-1-ium-4-carboxylate (CID 57483989) is ethyl 1-oxopiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-oxopiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-oxopiperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[N+](=O)CC1.
What is the InChIKey of ethyl 1-oxopiperidin-1-ium-4-carboxylate?
The InChIKey is UBHZPJDPSYZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO3/c1-2-12-8(10)7-3-5-9(11)6-4-7/h7H,2-6H2,1H3/q+1.
What are the key properties of ethyl 1-oxopiperidin-1-ium-4-carboxylate?
ethyl 1-oxopiperidin-1-ium-4-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxopiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 57483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).