tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23Cl6N3O6 — CID 102161143

About tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 102161143) has the molecular formula C20H23Cl6N3O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 102161143
• Molecular Formula: C20H23Cl6N3O6
• Molecular Weight: 614.14 g/mol
• Exact Mass: 610.97
• IUPAC Name: tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccccc2C1N(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C20H23Cl6N3O6/c1-18(2,3)35-16(31)28-9-8-12-6-4-5-7-13(12)14(28)29(17(32)34-11-20(24,25)26)27-15(30)33-10-19(21,22)23/h4-7,14H,8-11H2,1-3H3,(H,27,30)
• InChIKey: ZOOPGWUIMVHEFW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 102161143) is tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1N(NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZOOPGWUIMVHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl6N3O6/c1-18(2,3)35-16(31)28-9-8-12-6-4-5-7-13(12)14(28)29(17(32)34-11-20(24,25)26)27-15(30)33-10-19(21,22)23/h4-7,14H,8-11H2,1-3H3,(H,27,30).

What are the key properties of tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 614.14 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 102161143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).