tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

C16H17F3O3 — CID 134945936

IUPACtert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C[C@@](C(=O)OC(C)(C)C)(C(F)(F)F)C2=O
InChIInChI=1S/C16H17F3O3/c1-9-5-6-11-10(7-9)8-15(12(11)20,16(17,18)19)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3/t15-/m1/s1
InChIKeyPLVDNTAYVFKYCN-OAHLLOKOSA-N
MW314.30 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate

tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (PubChem CID 134945936) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
PubChem CID134945936
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Nametert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C[C@@](C(=O)OC(C)(C)C)(C(F)(F)F)C2=O
InChIInChI=1S/C16H17F3O3/c1-9-5-6-11-10(7-9)8-15(12(11)20,16(17,18)19)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3/t15-/m1/s1
InChIKeyPLVDNTAYVFKYCN-OAHLLOKOSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.62
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)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate (CID 134945936) is tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is Cc1ccc2c(c1)C[C@@](C(=O)OC(C)(C)C)(C(F)(F)F)C2=O.
What is the InChIKey of tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The InChIKey is PLVDNTAYVFKYCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-9-5-6-11-10(7-9)8-15(12(11)20,16(17,18)19)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate?
tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-methyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 134945936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).