tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C16H19BrF2N2O2 — CID 169101643

IUPACtert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNC2)C1c1c(F)cc(Br)cc1F
InChIInChI=1S/C16H19BrF2N2O2/c1-15(2,3)23-14(22)21-8-16(6-20-7-16)13(21)12-10(18)4-9(17)5-11(12)19/h4-5,13,20H,6-8H2,1-3H3
InChIKeyFGGAGAUQQOPSPK-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 169101643) has the molecular formula C16H19BrF2N2O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID169101643
Molecular FormulaC16H19BrF2N2O2
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Nametert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNC2)C1c1c(F)cc(Br)cc1F
InChIInChI=1S/C16H19BrF2N2O2/c1-15(2,3)23-14(22)21-8-16(6-20-7-16)13(21)12-10(18)4-9(17)5-11(12)19/h4-5,13,20H,6-8H2,1-3H3
InChIKeyFGGAGAUQQOPSPK-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175839857
tert-butyl 3-pyridin-3-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175918955
tert-butyl 3-(6-cyano-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175789532
tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550350
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165448454
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 3-[5-[4-fluoro-2-[4-fluoro-2-(2-fluoropropan-2-yl)phenyl]phenoxy]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175715072
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550361
tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 169101643) is tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CNC2)C1c1c(F)cc(Br)cc1F.
What is the InChIKey of tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is FGGAGAUQQOPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N2O2/c1-15(2,3)23-14(22)21-8-16(6-20-7-16)13(21)12-10(18)4-9(17)5-11(12)19/h4-5,13,20H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169101643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).