tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate

C15H21F3O3 — CID 166440962

IUPACtert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C15H21F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h9-10H,4-8H2,1-3H3/t9-,10-,14+/m0/s1
InChIKeyAXZBHKDLUPNBDX-PKFCDNJMSA-N
MW306.32 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate

tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (PubChem CID 166440962) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
PubChem CID166440962
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Nametert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C15H21F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h9-10H,4-8H2,1-3H3/t9-,10-,14+/m0/s1
InChIKeyAXZBHKDLUPNBDX-PKFCDNJMSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.66
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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Related Compounds

Methyl 2-oxo-1,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylate
CID 359513
ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
Methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 13446756
Methyl 3,3-difluoro-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 395362
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
[4,4,4-Trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] bicyclo[2.2.1]heptane-2-carboxylate
CID 57959362
CID 58699610
CID 58699610
CID 58699616
CID 58699616
Ditert-butyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1,1-dicarboxylate
CID 59153627

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (CID 166440962) is tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(C(F)(F)F)C[C@@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The InChIKey is AXZBHKDLUPNBDX-PKFCDNJMSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-13(2,3)21-12(20)14(15(16,17)18)8-9-6-4-5-7-10(9)11(14)19/h9-10H,4-8H2,1-3H3/t9-,10-,14+/m0/s1.
What are the key properties of tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 166440962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).