tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate

C20H26FNO3 — CID 22495649

IUPACtert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
SMILESCc1cc2cc(F)cc(C3CCN(C(=O)OC(C)(C)C)CC3C)c2o1
InChIInChI=1S/C20H26FNO3/c1-12-11-22(19(23)25-20(3,4)5)7-6-16(12)17-10-15(21)9-14-8-13(2)24-18(14)17/h8-10,12,16H,6-7,11H2,1-5H3
InChIKeyCWYHBTOREGPEHW-UHFFFAOYSA-N
MW347.43 g/mol
LogP5.24
Rot. Bonds1

About tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate

tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate (PubChem CID 22495649) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
PubChem CID22495649
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
SMILESCc1cc2cc(F)cc(C3CCN(C(=O)OC(C)(C)C)CC3C)c2o1
InChIInChI=1S/C20H26FNO3/c1-12-11-22(19(23)25-20(3,4)5)7-6-16(12)17-10-15(21)9-14-8-13(2)24-18(14)17/h8-10,12,16H,6-7,11H2,1-5H3
InChIKeyCWYHBTOREGPEHW-UHFFFAOYSA-N
XLogP5.24
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 20775565
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 68747417
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (3R,4R)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566651
tert-butyl (3R,4S)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566650
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate (CID 22495649) is tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate is Cc1cc2cc(F)cc(C3CCN(C(=O)OC(C)(C)C)CC3C)c2o1.
What is the InChIKey of tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The InChIKey is CWYHBTOREGPEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-12-11-22(19(23)25-20(3,4)5)7-6-16(12)17-10-15(21)9-14-8-13(2)24-18(14)17/h8-10,12,16H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 22495649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).