tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate

C16H20BrNO3 — CID 155937821

IUPACtert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OCc1ccc(Br)cc12
InChIInChI=1S/C16H20BrNO3/c1-15(2,3)21-14(19)18-7-6-16(10-18)13-8-12(17)5-4-11(13)9-20-16/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyHAFHFYDLZGQYSF-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.82
Rot. Bonds

About tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 155937821) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID155937821
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)OCc1ccc(Br)cc12
InChIInChI=1S/C16H20BrNO3/c1-15(2,3)21-14(19)18-7-6-16(10-18)13-8-12(17)5-4-11(13)9-20-16/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyHAFHFYDLZGQYSF-UHFFFAOYSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate (CID 155937821) is tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)OCc1ccc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is HAFHFYDLZGQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-15(2,3)21-14(19)18-7-6-16(10-18)13-8-12(17)5-4-11(13)9-20-16/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromospiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 155937821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).