tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane

C22H32FNO2S — CID 142164394

IUPACtert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane
SMILESCC.CC1CC(c2csc3cc(F)ccc23)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO2S.C2H6/c1-12-8-14(9-13(2)22(12)19(23)24-20(3,4)5)17-11-25-18-10-15(21)6-7-16(17)18;1-2/h6-7,10-14H,8-9H2,1-5H3;1-2H3
InChIKeyCYDHGCKBOCWLII-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.96
Rot. Bonds1

About tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane

tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane (PubChem CID 142164394) has the molecular formula C22H32FNO2S and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane
PubChem CID142164394
Molecular FormulaC22H32FNO2S
Molecular Weight393.57 g/mol
Exact Mass393.21
IUPAC Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane
SMILESCC.CC1CC(c2csc3cc(F)ccc23)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO2S.C2H6/c1-12-8-14(9-13(2)22(12)19(23)24-20(3,4)5)17-11-25-18-10-15(21)6-7-16(17)18;1-2/h6-7,10-14H,8-9H2,1-5H3;1-2H3
InChIKeyCYDHGCKBOCWLII-UHFFFAOYSA-N
XLogP6.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 118936164
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
CID 58817714
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
CID 150751813
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156743224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane (CID 142164394) is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane is CC.CC1CC(c2csc3cc(F)ccc23)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane?
The InChIKey is CYDHGCKBOCWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2S.C2H6/c1-12-8-14(9-13(2)22(12)19(23)24-20(3,4)5)17-11-25-18-10-15(21)6-7-16(17)18;1-2/h6-7,10-14H,8-9H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane?
tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate;ethane has a molecular weight of 393.57 g/mol, XLogP of 6.96, 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)-2,6-dimethylpiperidine-1-carboxylate;ethane is sourced from PubChem (CID 142164394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).