tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H29F3N2O6S — CID 86705865

IUPACtert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-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)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H29F3N2O6S/c1-25(2,3)36-24(33)31-15-18-13-19(37-38(34,35)26(27,28)29)12-11-17(18)14-22(31)23(32)30-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-22H,6,8,10,14-15H2,1-3H3,(H,30,32)/t21-,22+/m1/s1
InChIKeyUSQIWLRAYVUDOO-YADHBBJMSA-N
MW554.59 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86705865) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID86705865
Molecular FormulaC26H29F3N2O6S
Molecular Weight554.59 g/mol
Exact Mass554.17
IUPAC Nametert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-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)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H29F3N2O6S/c1-25(2,3)36-24(33)31-15-18-13-19(37-38(34,35)26(27,28)29)12-11-17(18)14-22(31)23(32)30-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-22H,6,8,10,14-15H2,1-3H3,(H,30,32)/t21-,22+/m1/s1
InChIKeyUSQIWLRAYVUDOO-YADHBBJMSA-N
XLogP4.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86705865) is tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-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)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is USQIWLRAYVUDOO-YADHBBJMSA-N. The full InChI is InChI=1S/C26H29F3N2O6S/c1-25(2,3)36-24(33)31-15-18-13-19(37-38(34,35)26(27,28)29)12-11-17(18)14-22(31)23(32)30-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-22H,6,8,10,14-15H2,1-3H3,(H,30,32)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86705865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).