tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate

C20H15F13O3 — CID 122378331

IUPACtert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C20H15F13O3/c1-13(2,3)36-12(35)14(8-9-6-4-5-7-10(9)11(14)34)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7H,8H2,1-3H3/t14-/m0/s1
InChIKeyMAZKMUAZKVWSIU-AWEZNQCLSA-N
MW550.31 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate

tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate (PubChem CID 122378331) has the molecular formula C20H15F13O3 and a molecular weight of 550.31 g/mol. Its IUPAC name is tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
PubChem CID122378331
Molecular FormulaC20H15F13O3
Molecular Weight550.31 g/mol
Exact Mass550.08
IUPAC Nametert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C20H15F13O3/c1-13(2,3)36-12(35)14(8-9-6-4-5-7-10(9)11(14)34)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7H,8H2,1-3H3/t14-/m0/s1
InChIKeyMAZKMUAZKVWSIU-AWEZNQCLSA-N
XLogP6.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.31
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Indene-2,2-dicarboxylic acid, 5-acetyl-1,3-dihydro-, diethyl ester
CID 10494715
ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Methyl 6-methyl-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 382672
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
Dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162669235
Ethyl 6-methyl-1-oxo-2-indanecarboxylate
CID 382676
1-Oxo-2-(trifluoromethyl)indan-2-carboxylic acid methyl ester
CID 10868955
methyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11206559
tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11265183
ethyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 15210518
ethyl 3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 69670740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate (CID 122378331) is tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
The InChIKey is MAZKMUAZKVWSIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15F13O3/c1-13(2,3)36-12(35)14(8-9-6-4-5-7-10(9)11(14)34)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate?
tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate has a molecular weight of 550.31 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 122378331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).