tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate

C18H22BrFN2O4S — CID 86715944

IUPACtert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2
InChIInChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)21-14-18(7-8-18)27(24,25)10-17(4,22-14)12-9-11(19)5-6-13(12)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,22,23)/t17-/m0/s1
InChIKeyWMNZINDWRGYJLO-KRWDZBQOSA-N
MW461.35 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate

tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate (PubChem CID 86715944) has the molecular formula C18H22BrFN2O4S and a molecular weight of 461.35 g/mol. Its IUPAC name is tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate
PubChem CID86715944
Molecular FormulaC18H22BrFN2O4S
Molecular Weight461.35 g/mol
Exact Mass460.05
IUPAC Nametert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2
InChIInChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)21-14-18(7-8-18)27(24,25)10-17(4,22-14)12-9-11(19)5-6-13(12)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,22,23)/t17-/m0/s1
InChIKeyWMNZINDWRGYJLO-KRWDZBQOSA-N
XLogP3.69
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate (CID 86715944) is tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2.
What is the InChIKey of tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate?
The InChIKey is WMNZINDWRGYJLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)21-14-18(7-8-18)27(24,25)10-17(4,22-14)12-9-11(19)5-6-13(12)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate?
tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate has a molecular weight of 461.35 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate is sourced from PubChem (CID 86715944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).