tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate

C18H22BrF2NO4 — CID 166078048

IUPACtert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc1Br
InChIInChI=1S/C18H22BrF2NO4/c1-17(2,3)26-16(24)22-8-7-13(18(20,21)10-22)11-5-6-12(14(19)9-11)15(23)25-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyLTENKPVWTDBFED-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 166078048) has the molecular formula C18H22BrF2NO4 and a molecular weight of 434.28 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID166078048
Molecular FormulaC18H22BrF2NO4
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Nametert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc1Br
InChIInChI=1S/C18H22BrF2NO4/c1-17(2,3)26-16(24)22-8-7-13(18(20,21)10-22)11-5-6-12(14(19)9-11)15(23)25-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyLTENKPVWTDBFED-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 166077689
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 4-(5-amino-4-carbamoylthiophen-2-yl)-3,3-difluoropiperidine-1-carboxylate
CID 165126237
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate (CID 166078048) is tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate is COC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc1Br.
What is the InChIKey of tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is LTENKPVWTDBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2NO4/c1-17(2,3)26-16(24)22-8-7-13(18(20,21)10-22)11-5-6-12(14(19)9-11)15(23)25-4/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 166078048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).