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

C21H26F3N3O7S — CID 86663513

IUPACtert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-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)=O
InChIInChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-11-13-9-14(34-35(31,32)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-/m0/s1
InChIKeyCPVURXKTFHRRQO-HOTGVXAUSA-N
MW521.51 g/mol
LogP2.05
Rot. Bonds4

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

tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86663513) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID86663513
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Nametert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-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)=O
InChIInChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-11-13-9-14(34-35(31,32)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-/m0/s1
InChIKeyCPVURXKTFHRRQO-HOTGVXAUSA-N
XLogP2.05
TPSA136.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-carbamoylpyrrolidine-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-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86663513) is tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-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)=O.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CPVURXKTFHRRQO-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-11-13-9-14(34-35(31,32)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 521.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86663513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).