tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C18H23BrFNO3 — CID 135125392

IUPACtert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3c(ccc(Br)c3F)O2)CC1
InChIInChI=1S/C18H23BrFNO3/c1-17(2,3)24-16(22)21-10-8-18(9-11-21)7-6-12-14(23-18)5-4-13(19)15(12)20/h4-5H,6-11H2,1-3H3
InChIKeyQTCWVIWHBVNTLA-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.68
Rot. Bonds

About tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 135125392) has the molecular formula C18H23BrFNO3 and a molecular weight of 400.29 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID135125392
Molecular FormulaC18H23BrFNO3
Molecular Weight400.29 g/mol
Exact Mass399.08
IUPAC Nametert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3c(ccc(Br)c3F)O2)CC1
InChIInChI=1S/C18H23BrFNO3/c1-17(2,3)24-16(22)21-10-8-18(9-11-21)7-6-12-14(23-18)5-4-13(19)15(12)20/h4-5H,6-11H2,1-3H3
InChIKeyQTCWVIWHBVNTLA-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 135125392) is tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3c(ccc(Br)c3F)O2)CC1.
What is the InChIKey of tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is QTCWVIWHBVNTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO3/c1-17(2,3)24-16(22)21-10-8-18(9-11-21)7-6-12-14(23-18)5-4-13(19)15(12)20/h4-5H,6-11H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 400.29 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135125392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).