ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

C10H15F2NO3 — CID 123476044

IUPACethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(CC)CC(F)(F)C1=O
InChIInChI=1S/C10H15F2NO3/c1-3-13-5-7(9(15)16-4-2)8(14)10(11,12)6-13/h7H,3-6H2,1-2H3
InChIKeyZMRQETAJUUEYBL-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.71
Rot. Bonds3

About ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate (PubChem CID 123476044) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
PubChem CID123476044
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nameethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(CC)CC(F)(F)C1=O
InChIInChI=1S/C10H15F2NO3/c1-3-13-5-7(9(15)16-4-2)8(14)10(11,12)6-13/h7H,3-6H2,1-2H3
InChIKeyZMRQETAJUUEYBL-UHFFFAOYSA-N
XLogP0.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.71
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-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate (CID 123476044) is ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate is CCOC(=O)C1CN(CC)CC(F)(F)C1=O.
What is the InChIKey of ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The InChIKey is ZMRQETAJUUEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-3-13-5-7(9(15)16-4-2)8(14)10(11,12)6-13/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5,5-difluoro-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 123476044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).