tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate

C14H15FO3 — CID 11265183

IUPACtert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C14H15FO3/c1-13(2,3)18-12(17)14(15)8-9-6-4-5-7-10(9)11(14)16/h4-7H,8H2,1-3H3/t14-/m1/s1
InChIKeyOHGXQSNWPXIWSO-CQSZACIVSA-N
MW250.27 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate (PubChem CID 11265183) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
PubChem CID11265183
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Nametert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C14H15FO3/c1-13(2,3)18-12(17)14(15)8-9-6-4-5-7-10(9)11(14)16/h4-7H,8H2,1-3H3/t14-/m1/s1
InChIKeyOHGXQSNWPXIWSO-CQSZACIVSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.48
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 (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate (CID 11265183) is tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is OHGXQSNWPXIWSO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15FO3/c1-13(2,3)18-12(17)14(15)8-9-6-4-5-7-10(9)11(14)16/h4-7H,8H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 11265183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).