tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate

C14H14BrFO3 — CID 135027181

IUPACtert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H14BrFO3/c1-13(2,3)19-12(18)14(16)7-8-6-9(15)4-5-10(8)11(14)17/h4-6H,7H2,1-3H3/t14-/m0/s1
InChIKeyMNVICNKSEJXEHK-AWEZNQCLSA-N
MW329.17 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate

tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate (PubChem CID 135027181) has the molecular formula C14H14BrFO3 and a molecular weight of 329.17 g/mol. Its IUPAC name is tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
PubChem CID135027181
Molecular FormulaC14H14BrFO3
Molecular Weight329.17 g/mol
Exact Mass328.01
IUPAC Nametert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H14BrFO3/c1-13(2,3)19-12(18)14(16)7-8-6-9(15)4-5-10(8)11(14)17/h4-6H,7H2,1-3H3/t14-/m0/s1
InChIKeyMNVICNKSEJXEHK-AWEZNQCLSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate (CID 135027181) is tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(F)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is MNVICNKSEJXEHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14BrFO3/c1-13(2,3)19-12(18)14(16)7-8-6-9(15)4-5-10(8)11(14)17/h4-6H,7H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 329.17 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 135027181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).