2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C95H108F6N4O21 — CID 90832400

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 90832400) has the molecular formula C95H108F6N4O21 and a molecular weight of 1755.90 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 90832400
• Molecular Formula: C95H108F6N4O21
• Molecular Weight: 1755.90 g/mol
• Exact Mass: 1754.74
• IUPAC Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1c2ccc(OCc3c(F)cccc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(C)cc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(F)c(C)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3OC(F)(F)F)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26F3NO6.C24H28FNO5.C24H29NO5.C23H25F2NO5/c1-23(2,3)34-22(30)28-12-11-15-13-17(9-10-18(15)20(28)21(29)31-4)32-14-16-7-5-6-8-19(16)33-24(25,26)27;1-15-12-16(6-9-20(15)25)14-30-18-7-8-19-17(13-18)10-11-26(21(19)22(27)29-5)23(28)31-24(2,3)4;1-16-6-8-17(9-7-16)15-29-19-10-11-20-18(14-19)12-13-25(21(20)22(26)28-5)23(27)30-24(2,3)4;1-23(2,3)31-22(28)26-11-10-14-12-15(8-9-16(14)20(26)21(27)29-4)30-13-17-18(24)6-5-7-19(17)25/h5-10,13,20H,11-12,14H2,1-4H3;6-9,12-13,21H,10-11,14H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;5-9,12,20H,10-11,13H2,1-4H3/t20-;2*21-;20-/m1111/s1
• InChIKey: HBXNSPBBENDULG-KLYVOHPNSA-N
• XLogP: 19.02
• TPSA: 269.51 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.90
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 90832400) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1c2ccc(OCc3c(F)cccc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(C)cc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(F)c(C)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3OC(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is HBXNSPBBENDULG-KLYVOHPNSA-N. The full InChI is InChI=1S/C24H26F3NO6.C24H28FNO5.C24H29NO5.C23H25F2NO5/c1-23(2,3)34-22(30)28-12-11-15-13-17(9-10-18(15)20(28)21(29)31-4)32-14-16-7-5-6-8-19(16)33-24(25,26)27;1-15-12-16(6-9-20(15)25)14-30-18-7-8-19-17(13-18)10-11-26(21(19)22(27)29-5)23(28)31-24(2,3)4;1-16-6-8-17(9-7-16)15-29-19-10-11-20-18(14-19)12-13-25(21(20)22(26)28-5)23(27)30-24(2,3)4;1-23(2,3)31-22(28)26-11-10-14-12-15(8-9-16(14)20(26)21(27)29-4)30-13-17-18(24)6-5-7-19(17)25/h5-10,13,20H,11-12,14H2,1-4H3;6-9,12-13,21H,10-11,14H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;5-9,12,20H,10-11,13H2,1-4H3/t20-;2*21-;20-/m1111/s1.

What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 1755.90 g/mol, XLogP of 19.02, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 90832400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).