ethyl 4-fluoro-2-oxopiperidine-3-carboxylate

C8H12FNO3 — CID 123753147

IUPACethyl 4-fluoro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCCC1F
InChIInChI=1S/C8H12FNO3/c1-2-13-8(12)6-5(9)3-4-10-7(6)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyWKLZWKGGUACEBX-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.02
Rot. Bonds2

About ethyl 4-fluoro-2-oxopiperidine-3-carboxylate

ethyl 4-fluoro-2-oxopiperidine-3-carboxylate (PubChem CID 123753147) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is ethyl 4-fluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-oxopiperidine-3-carboxylate
PubChem CID123753147
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Nameethyl 4-fluoro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCCC1F
InChIInChI=1S/C8H12FNO3/c1-2-13-8(12)6-5(9)3-4-10-7(6)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyWKLZWKGGUACEBX-UHFFFAOYSA-N
XLogP0.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.02
H-Bond Donors ≤ 51
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 4-fluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-2-oxopiperidine-3-carboxylate (CID 123753147) is ethyl 4-fluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-2-oxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)NCCC1F.
What is the InChIKey of ethyl 4-fluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is WKLZWKGGUACEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-2-13-8(12)6-5(9)3-4-10-7(6)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 4-fluoro-2-oxopiperidine-3-carboxylate?
ethyl 4-fluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 189.19 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 123753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).