ethyl 1-methyl-2-oxopiperidine-3-carboxylate

C9H15NO3 — CID 16719542

IUPACethyl 1-methyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C)C1=O
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)7-5-4-6-10(2)8(7)11/h7H,3-6H2,1-2H3
InChIKeyRCFIDKPBGWQLTE-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds2

About ethyl 1-methyl-2-oxopiperidine-3-carboxylate

ethyl 1-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 16719542) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxopiperidine-3-carboxylate
PubChem CID16719542
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 1-methyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C)C1=O
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)7-5-4-6-10(2)8(7)11/h7H,3-6H2,1-2H3
InChIKeyRCFIDKPBGWQLTE-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-methyl-2-oxopiperidine-3-carboxylate (CID 16719542) is ethyl 1-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-oxopiperidine-3-carboxylate is CCOC(=O)C1CCCN(C)C1=O.
What is the InChIKey of ethyl 1-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is RCFIDKPBGWQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-9(12)7-5-4-6-10(2)8(7)11/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-2-oxopiperidine-3-carboxylate?
ethyl 1-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 16719542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).