tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate

C17H20BrNO4 — CID 67071656

IUPACtert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(=O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C17H20BrNO4/c1-16(2,3)23-15(21)19-7-6-17(10-19)9-13(20)12-8-11(18)4-5-14(12)22-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyVBEBEHLQQRHZSW-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.79
Rot. Bonds

About tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate

tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate (PubChem CID 67071656) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
PubChem CID67071656
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Nametert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(=O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C17H20BrNO4/c1-16(2,3)23-15(21)19-7-6-17(10-19)9-13(20)12-8-11(18)4-5-14(12)22-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyVBEBEHLQQRHZSW-UHFFFAOYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate (CID 67071656) is tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(=O)c3cc(Br)ccc3O2)C1.
What is the InChIKey of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is VBEBEHLQQRHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-16(2,3)23-15(21)19-7-6-17(10-19)9-13(20)12-8-11(18)4-5-14(12)22-17/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 67071656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).