tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate

C17H21F2NO4 — CID 139511949

IUPACtert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-8-6-17(23,7-9-20)14(21)12-10-11(18)4-5-13(12)19/h4-5,10,23H,6-9H2,1-3H3
InChIKeyWTEMGGABZCIGCR-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 139511949) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID139511949
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-8-6-17(23,7-9-20)14(21)12-10-11(18)4-5-13(12)19/h4-5,10,23H,6-9H2,1-3H3
InChIKeyWTEMGGABZCIGCR-UHFFFAOYSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
CID 90425575
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate (CID 139511949) is tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is WTEMGGABZCIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-8-6-17(23,7-9-20)14(21)12-10-11(18)4-5-13(12)19/h4-5,10,23H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 139511949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).