tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate

C16H19FO3 — CID 50906570

IUPACtert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)Cc2ccc(F)cc2C1
InChIInChI=1S/C16H19FO3/c1-10(18)16(14(19)20-15(2,3)4)8-11-5-6-13(17)7-12(11)9-16/h5-7H,8-9H2,1-4H3
InChIKeyDLFMINLBXBYVER-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate

tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate (PubChem CID 50906570) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate
PubChem CID50906570
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)Cc2ccc(F)cc2C1
InChIInChI=1S/C16H19FO3/c1-10(18)16(14(19)20-15(2,3)4)8-11-5-6-13(17)7-12(11)9-16/h5-7H,8-9H2,1-4H3
InChIKeyDLFMINLBXBYVER-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.84
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 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate (CID 50906570) is tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate is CC(=O)C1(C(=O)OC(C)(C)C)Cc2ccc(F)cc2C1.
What is the InChIKey of tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate?
The InChIKey is DLFMINLBXBYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-10(18)16(14(19)20-15(2,3)4)8-11-5-6-13(17)7-12(11)9-16/h5-7H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate?
tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-5-fluoro-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 50906570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).