ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride

C9H16ClNO3 — CID 6602939

IUPACethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C)CCC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-3-13-9(12)7-6-10(2)5-4-8(7)11;/h7H,3-6H2,1-2H3;1H
InChIKeyFOFWPLJYPWOBJX-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.49
Rot. Bonds2

About ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride

ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 6602939) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID6602939
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CN(C)CCC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-3-13-9(12)7-6-10(2)5-4-8(7)11;/h7H,3-6H2,1-2H3;1H
InChIKeyFOFWPLJYPWOBJX-UHFFFAOYSA-N
XLogP0.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride (CID 6602939) is ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CN(C)CCC1=O.Cl.
What is the InChIKey of ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is FOFWPLJYPWOBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-3-13-9(12)7-6-10(2)5-4-8(7)11;/h7H,3-6H2,1-2H3;1H.
What are the key properties of ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 6602939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).