4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid

C10H14FNO4 — CID 68524263

IUPAC4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)CC1F
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)5-7-3-4-12(10(14)15)6-8(7)11/h5,8H,2-4,6H2,1H3,(H,14,15)
InChIKeyPTKKFWSANABKNB-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.20
Rot. Bonds2

About 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid

4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68524263) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
PubChem CID68524263
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)CC1F
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)5-7-3-4-12(10(14)15)6-8(7)11/h5,8H,2-4,6H2,1H3,(H,14,15)
InChIKeyPTKKFWSANABKNB-UHFFFAOYSA-N
XLogP1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid (CID 68524263) is 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid is CCOC(=O)C=C1CCN(C(=O)O)CC1F.
What is the InChIKey of 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is PTKKFWSANABKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-2-16-9(13)5-7-3-4-12(10(14)15)6-8(7)11/h5,8H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 231.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68524263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).