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

C10H14FNO4 — CID 69052404

IUPAC(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C1/CCN(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)/b7-5-
InChIKeyPTKKFWSANABKNB-ALCCZGGFSA-N
MW231.22 g/mol
LogP1.20
Rot. Bonds2

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

(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 69052404) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
PubChem CID69052404
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C1/CCN(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)/b7-5-
InChIKeyPTKKFWSANABKNB-ALCCZGGFSA-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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Related Compounds

Tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10377658
tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
CID 23511737
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
Tert-butyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 58804146
4-(2-Ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 68524263
3-(2-Ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylic acid
CID 68524919
(4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052401
2-(1-Butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
CID 69332172
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671838
4-(2-Ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671840

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid (CID 69052404) is (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid is CCOC(=O)/C=C1/CCN(C(=O)O)CC1F.
What is the InChIKey of (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is PTKKFWSANABKNB-ALCCZGGFSA-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)/b7-5-.
What are the key properties of (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid?
(4Z)-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 (4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 69052404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).