tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

C28H40BF3N2O6 — CID 175518097

IUPACtert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CN(C(=O)C(C)(O)C(F)(F)F)CC2
InChIInChI=1S/C28H40BF3N2O6/c1-24(2,3)38-23(36)34-12-9-10-21(34)19-15-18(29-39-25(4,5)26(6,7)40-29)14-17-11-13-33(16-20(17)19)22(35)27(8,37)28(30,31)32/h14-15,21,37H,9-13,16H2,1-8H3
InChIKeyOGGOAYQKXOBJPB-UHFFFAOYSA-N
MW568.44 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 175518097) has the molecular formula C28H40BF3N2O6 and a molecular weight of 568.44 g/mol. Its IUPAC name is tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
PubChem CID175518097
Molecular FormulaC28H40BF3N2O6
Molecular Weight568.44 g/mol
Exact Mass568.29
IUPAC Nametert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CN(C(=O)C(C)(O)C(F)(F)F)CC2
InChIInChI=1S/C28H40BF3N2O6/c1-24(2,3)38-23(36)34-12-9-10-21(34)19-15-18(29-39-25(4,5)26(6,7)40-29)14-17-11-13-33(16-20(17)19)22(35)27(8,37)28(30,31)32/h14-15,21,37H,9-13,16H2,1-8H3
InChIKeyOGGOAYQKXOBJPB-UHFFFAOYSA-N
XLogP4.26
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 174053574
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912691
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 172644306
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
2-[1-tert-butyl-2-(2-methoxyacetyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174053366
(2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174053364
tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 131617642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 175518097) is tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CN(C(=O)C(C)(O)C(F)(F)F)CC2.
What is the InChIKey of tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is OGGOAYQKXOBJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BF3N2O6/c1-24(2,3)38-23(36)34-12-9-10-21(34)19-15-18(29-39-25(4,5)26(6,7)40-29)14-17-11-13-33(16-20(17)19)22(35)27(8,37)28(30,31)32/h14-15,21,37H,9-13,16H2,1-8H3.
What are the key properties of tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 568.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175518097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).