tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C15H16BrNO3 — CID 11948622

IUPACtert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-14(2,3)20-12(18)10-7-15(10)9-6-8(16)4-5-11(9)17-13(15)19/h4-6,10H,7H2,1-3H3,(H,17,19)/t10-,15-/m1/s1
InChIKeyQUAWHRRJLAIJDD-MEBBXXQBSA-N
MW338.20 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 11948622) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID11948622
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nametert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-14(2,3)20-12(18)10-7-15(10)9-6-8(16)4-5-11(9)17-13(15)19/h4-6,10H,7H2,1-3H3,(H,17,19)/t10-,15-/m1/s1
InChIKeyQUAWHRRJLAIJDD-MEBBXXQBSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 11948622) is tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is QUAWHRRJLAIJDD-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-14(2,3)20-12(18)10-7-15(10)9-6-8(16)4-5-11(9)17-13(15)19/h4-6,10H,7H2,1-3H3,(H,17,19)/t10-,15-/m1/s1.
What are the key properties of tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 11948622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).