tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C18H23BrFNO4 — CID 146308509

IUPACtert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(23)21-6-4-18(5-7-21)10-14(22)12-8-11(19)9-13(20)15(12)24-18/h8-9,14,22H,4-7,10H2,1-3H3
InChIKeyGVXLOLJBHMYDRP-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.17
Rot. Bonds

About tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 146308509) has the molecular formula C18H23BrFNO4 and a molecular weight of 416.29 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID146308509
Molecular FormulaC18H23BrFNO4
Molecular Weight416.29 g/mol
Exact Mass415.08
IUPAC Nametert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(23)21-6-4-18(5-7-21)10-14(22)12-8-11(19)9-13(20)15(12)24-18/h8-9,14,22H,4-7,10H2,1-3H3
InChIKeyGVXLOLJBHMYDRP-UHFFFAOYSA-N
XLogP4.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 146308509) is tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)c1cc(Br)cc(F)c1O2.
What is the InChIKey of tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is GVXLOLJBHMYDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO4/c1-17(2,3)25-16(23)21-6-4-18(5-7-21)10-14(22)12-8-11(19)9-13(20)15(12)24-18/h8-9,14,22H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 416.29 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-8-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146308509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).