tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate

C18H21BrFNO3 — CID 135124799

IUPACtert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Cc3cc(Br)cc(F)c3O2)CC1
InChIInChI=1S/C18H21BrFNO3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)5-4-12-10-13(19)11-14(20)15(12)23-18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFKALKBSVXSUWMM-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.76
Rot. Bonds

About tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 135124799) has the molecular formula C18H21BrFNO3 and a molecular weight of 398.27 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID135124799
Molecular FormulaC18H21BrFNO3
Molecular Weight398.27 g/mol
Exact Mass397.07
IUPAC Nametert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Cc3cc(Br)cc(F)c3O2)CC1
InChIInChI=1S/C18H21BrFNO3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)5-4-12-10-13(19)11-14(20)15(12)23-18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFKALKBSVXSUWMM-UHFFFAOYSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.76
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-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 135124799) is tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=Cc3cc(Br)cc(F)c3O2)CC1.
What is the InChIKey of tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is FKALKBSVXSUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)5-4-12-10-13(19)11-14(20)15(12)23-18/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 4.76, 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-8-fluorospiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135124799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).