ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride

C9H15ClNO3- — CID 53313902

IUPACethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
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/p-1
InChIKeyFOFWPLJYPWOBJX-UHFFFAOYSA-M
MW220.68 g/mol
LogP-2.93
Rot. Bonds2

About ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride

ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride (PubChem CID 53313902) has the molecular formula C9H15ClNO3- and a molecular weight of 220.68 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
PubChem CID53313902
Molecular FormulaC9H15ClNO3-
Molecular Weight220.68 g/mol
Exact Mass220.07
IUPAC Nameethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
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/p-1
InChIKeyFOFWPLJYPWOBJX-UHFFFAOYSA-M
XLogP-2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 5-2.93
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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Related Compounds

ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
ethyl 1,5-dimethyl-4-oxopiperidine-3-carboxylate
CID 51358492
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
butyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 15529904
propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride
CID 133060423
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride?
The IUPAC name of ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride (CID 53313902) is ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride.
What is the SMILES notation for ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride?
The canonical SMILES for ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride is CCOC(=O)C1CN(C)CCC1=O.[Cl-].
What is the InChIKey of ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride?
The InChIKey is FOFWPLJYPWOBJX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride?
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride has a molecular weight of 220.68 g/mol, XLogP of -2.93, 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 chloride is sourced from PubChem (CID 53313902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).