tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

C17H22BrFN2O5S — CID 177152407

IUPACtert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NS(=O)(=O)c3ccc(Br)c(F)c3)CO2)C1
InChIInChI=1S/C17H22BrFN2O5S/c1-16(2,3)26-15(22)21-9-17(10-21)7-11(8-25-17)20-27(23,24)12-4-5-13(18)14(19)6-12/h4-6,11,20H,7-10H2,1-3H3
InChIKeyMEQNXWFVTPOHEA-UHFFFAOYSA-N
MW465.34 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 177152407) has the molecular formula C17H22BrFN2O5S and a molecular weight of 465.34 g/mol. Its IUPAC name is tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID177152407
Molecular FormulaC17H22BrFN2O5S
Molecular Weight465.34 g/mol
Exact Mass464.04
IUPAC Nametert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NS(=O)(=O)c3ccc(Br)c(F)c3)CO2)C1
InChIInChI=1S/C17H22BrFN2O5S/c1-16(2,3)26-15(22)21-9-17(10-21)7-11(8-25-17)20-27(23,24)12-4-5-13(18)14(19)6-12/h4-6,11,20H,7-10H2,1-3H3
InChIKeyMEQNXWFVTPOHEA-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 7-(1,2-oxazol-3-ylcarbamoylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 154764940
2-[(4-bromo-3-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 103697245
4-bromo-N-cyclooctyl-3-fluorobenzenesulfonamide
CID 107649910
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
CID 122440040
tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340
4-bromo-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 103828887
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 146272659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (CID 177152407) is tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(NS(=O)(=O)c3ccc(Br)c(F)c3)CO2)C1.
What is the InChIKey of tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is MEQNXWFVTPOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O5S/c1-16(2,3)26-15(22)21-9-17(10-21)7-11(8-25-17)20-27(23,24)12-4-5-13(18)14(19)6-12/h4-6,11,20H,7-10H2,1-3H3.
What are the key properties of tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 465.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 177152407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).