tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate

C17H24F3NO3S — CID 67395689

IUPACtert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([C@@H](NS(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO3S/c1-15(2,3)24-14(22)12-9-7-11(8-10-12)13(17(18,19)20)21-25(23)16(4,5)6/h7-10,13,21H,1-6H3/t13-,25?/m1/s1
InChIKeyGFNNMMHFYVJYDA-POIHQHRPSA-N
MW379.44 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate

tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate (PubChem CID 67395689) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
PubChem CID67395689
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([C@@H](NS(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO3S/c1-15(2,3)24-14(22)12-9-7-11(8-10-12)13(17(18,19)20)21-25(23)16(4,5)6/h7-10,13,21H,1-6H3/t13-,25?/m1/s1
InChIKeyGFNNMMHFYVJYDA-POIHQHRPSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propane-2-sulfinamide
CID 156875474
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
CID 123323833
(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
CID 142754376
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate?
The IUPAC name of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate (CID 67395689) is tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate?
The canonical SMILES for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate is CC(C)(C)OC(=O)c1ccc([C@@H](NS(=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate?
The InChIKey is GFNNMMHFYVJYDA-POIHQHRPSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c1-15(2,3)24-14(22)12-9-7-11(8-10-12)13(17(18,19)20)21-25(23)16(4,5)6/h7-10,13,21H,1-6H3/t13-,25?/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate?
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate has a molecular weight of 379.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate is sourced from PubChem (CID 67395689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).