tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate

C16H18FNO2S — CID 135177400

IUPACtert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C16H18FNO2S/c1-16(2,3)20-15(19)18-7-10(8-18)13-9-21-14-6-11(17)4-5-12(13)14/h4-6,9-10H,7-8H2,1-3H3
InChIKeyPDJZOIVOSGOAGK-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate

tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate (PubChem CID 135177400) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate
PubChem CID135177400
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Nametert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C16H18FNO2S/c1-16(2,3)20-15(19)18-7-10(8-18)13-9-21-14-6-11(17)4-5-12(13)14/h4-6,9-10H,7-8H2,1-3H3
InChIKeyPDJZOIVOSGOAGK-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethanone
CID 10356153
Ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 10453011
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 57639217
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 58817767
Tert-butyl 4-(6-fluoro-1-benzothiophen-7-yl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
CID 69833790
Tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 71020406
tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
CID 71057370
Prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 89194351
[2-(5-Fluoro-benzo[b]thiophen-3-yl)-ethyl]-carbamic acid ethyl ester
CID 89964025
Tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]piperidine-1-carboxylate
CID 132221512
tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139530024
Methyl 3-[[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 140053144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate (CID 135177400) is tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2csc3cc(F)ccc23)C1.
What is the InChIKey of tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate?
The InChIKey is PDJZOIVOSGOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-16(2,3)20-15(19)18-7-10(8-18)13-9-21-14-6-11(17)4-5-12(13)14/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 135177400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).