tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate

C18H22FNO2S — CID 58817767

IUPACtert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C18H22FNO2S/c1-18(2,3)22-17(21)20-8-6-12(7-9-20)15-11-23-16-10-13(19)4-5-14(15)16/h4-5,10-12H,6-9H2,1-3H3
InChIKeyZLWIFSOIKTXCQV-UHFFFAOYSA-N
MW335.44 g/mol
LogP5.15
Rot. Bonds1

About tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate

tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate (PubChem CID 58817767) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
PubChem CID58817767
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C18H22FNO2S/c1-18(2,3)22-17(21)20-8-6-12(7-9-20)15-11-23-16-10-13(19)4-5-14(15)16/h4-5,10-12H,6-9H2,1-3H3
InChIKeyZLWIFSOIKTXCQV-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate (CID 58817767) is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate?
The InChIKey is ZLWIFSOIKTXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-18(2,3)22-17(21)20-8-6-12(7-9-20)15-11-23-16-10-13(19)4-5-14(15)16/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58817767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).