tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate

C14H14F2O3 — CID 102526094

IUPACtert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(F)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C14H14F2O3/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
InChIKeyYXEMDGUFTQTQES-AWEZNQCLSA-N
MW268.26 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate

tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate (PubChem CID 102526094) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate
PubChem CID102526094
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nametert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(F)Cc2cc(F)ccc2C1=O
InChIInChI=1S/C14H14F2O3/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
InChIKeyYXEMDGUFTQTQES-AWEZNQCLSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate (CID 102526094) is tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(F)Cc2cc(F)ccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is YXEMDGUFTQTQES-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14F2O3/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)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-difluoro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102526094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).