tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C30H34FNO4S — CID 86691281

IUPACtert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12
InChIInChI=1S/C30H34FNO4S/c1-29(2,3)36-28(33)10-13-32-14-11-30(12-15-32)20-35-27-17-22(8-9-25(27)30)34-18-23-16-21(19-37-23)24-6-4-5-7-26(24)31/h4-9,16-17,19H,10-15,18,20H2,1-3H3
InChIKeyHUZVDBMVRPYZGI-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 86691281) has the molecular formula C30H34FNO4S and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID86691281
Molecular FormulaC30H34FNO4S
Molecular Weight523.67 g/mol
Exact Mass523.22
IUPAC Nametert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12
InChIInChI=1S/C30H34FNO4S/c1-29(2,3)36-28(33)10-13-32-14-11-30(12-15-32)20-35-27-17-22(8-9-25(27)30)34-18-23-16-21(19-37-23)24-6-4-5-7-26(24)31/h4-9,16-17,19H,10-15,18,20H2,1-3H3
InChIKeyHUZVDBMVRPYZGI-UHFFFAOYSA-N
XLogP6.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate 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

3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56601776
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 58438674
1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438714
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438798
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 58438880
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438886
3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438909
(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 58438934
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58438940
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438984
1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438989
1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58439091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 86691281) is tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12.
What is the InChIKey of tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is HUZVDBMVRPYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO4S/c1-29(2,3)36-28(33)10-13-32-14-11-30(12-15-32)20-35-27-17-22(8-9-25(27)30)34-18-23-16-21(19-37-23)24-6-4-5-7-26(24)31/h4-9,16-17,19H,10-15,18,20H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 523.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 86691281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).