tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate

C21H26FNO5 — CID 76827982

IUPACtert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC=C1C(=O)c2ccc(F)cc2OC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26FNO5/c1-5-26-13-16-18(24)15-7-6-14(22)12-17(15)27-21(16)8-10-23(11-9-21)19(25)28-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBHZGSAXYCHAEKO-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 76827982) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID76827982
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC=C1C(=O)c2ccc(F)cc2OC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26FNO5/c1-5-26-13-16-18(24)15-7-6-14(22)12-17(15)27-21(16)8-10-23(11-9-21)19(25)28-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBHZGSAXYCHAEKO-UHFFFAOYSA-N
XLogP4.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate 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

tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
CID 157356159
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 76827982) is tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate is CCOC=C1C(=O)c2ccc(F)cc2OC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is BHZGSAXYCHAEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5/c1-5-26-13-16-18(24)15-7-6-14(22)12-17(15)27-21(16)8-10-23(11-9-21)19(25)28-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 76827982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).