(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid

C12H18FNO4 — CID 23511737

IUPAC(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
SMILESCCCCOC(=O)N1CC/C(=C/C(=O)O)C(F)C1
InChIInChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16)/b9-7-
InChIKeyUDERYVOBEZVZQX-CLFYSBASSA-N
MW259.28 g/mol
LogP1.98
Rot. Bonds4

About (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid

(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid (PubChem CID 23511737) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
PubChem CID23511737
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
SMILESCCCCOC(=O)N1CC/C(=C/C(=O)O)C(F)C1
InChIInChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16)/b9-7-
InChIKeyUDERYVOBEZVZQX-CLFYSBASSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Boc-4-piperidinylidene)acetic acid
CID 10681562
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
CID 58804106
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
4-(2-Ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 68524263
(4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052401
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052404
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
CID 70879987
CID 70879987
Tert-butyl 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
CID 70879988

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid (CID 23511737) is (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid is CCCCOC(=O)N1CC/C(=C/C(=O)O)C(F)C1.
What is the InChIKey of (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
The InChIKey is UDERYVOBEZVZQX-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-2-3-6-18-12(17)14-5-4-9(7-11(15)16)10(13)8-14/h7,10H,2-6,8H2,1H3,(H,15,16)/b9-7-.
What are the key properties of (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid?
(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid has a molecular weight of 259.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 23511737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).