tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H24F3N3O6S — CID 86663512

IUPACtert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-12-14-9-16(33-34(30,31)21(22,23)24)7-6-13(14)10-17(27)18(28)26-8-4-5-15(26)11-25/h6-7,9,15,17H,4-5,8,10,12H2,1-3H3/t15-,17-/m0/s1
InChIKeyFYSBNRSWAMLDKZ-RDJZCZTQSA-N
MW503.50 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86663512) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID86663512
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Nametert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-12-14-9-16(33-34(30,31)21(22,23)24)7-6-13(14)10-17(27)18(28)26-8-4-5-15(26)11-25/h6-7,9,15,17H,4-5,8,10,12H2,1-3H3/t15-,17-/m0/s1
InChIKeyFYSBNRSWAMLDKZ-RDJZCZTQSA-N
XLogP3.09
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86663512) is tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FYSBNRSWAMLDKZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-12-14-9-16(33-34(30,31)21(22,23)24)7-6-13(14)10-17(27)18(28)26-8-4-5-15(26)11-25/h6-7,9,15,17H,4-5,8,10,12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86663512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).