tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate

C17H23NO2S — CID 10566517

IUPACtert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)SCc1ccccc12
InChIInChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-21-17/h4-7H,8-12H2,1-3H3
InChIKeyAASLZTXNLVEPJM-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.16
Rot. Bonds

About tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate

tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate (PubChem CID 10566517) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
PubChem CID10566517
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Nametert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)SCc1ccccc12
InChIInChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-21-17/h4-7H,8-12H2,1-3H3
InChIKeyAASLZTXNLVEPJM-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl spiro[1H-2-benzothiophene-3,4'-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

1-Boc-3-(o-tolyl)piperidine
CID 134967337
1,1-Dimethylethyl spiro[benzo[b]thiophene-3(2H),4'-piperidine]-1'-carboxylate
CID 19366916
tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
CID 134882277
1-(tert-Butoxycarbonyl)-4-(2-fluorobenzylthio)piperidine
CID 22248258
Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594867
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylsulfinyl)piperidine
CID 53770744
1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylthio)piperidine
CID 53785514
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylthio)methyl]pyrrolidine
CID 54249072
Tert-butyl 3-[(4-fluorophenyl)methylsulfanylmethyl]pyrrolidine-1-carboxylate
CID 67689994
Tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 71020406
2,2,2-trifluoro-1-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylethanone
CID 85966716
Tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 142590760

Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate (CID 10566517) is tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)SCc1ccccc12.
What is the InChIKey of tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is AASLZTXNLVEPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-16(2,3)20-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-21-17/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 10566517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).