tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate

C70H92F4N6O12 — CID 176939704

About tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate (PubChem CID 176939704) has the molecular formula C70H92F4N6O12 and a molecular weight of 1285.53 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate
• PubChem CID: 176939704
• Molecular Formula: C70H92F4N6O12
• Molecular Weight: 1285.53 g/mol
• Exact Mass: 1284.67
• IUPAC Name: tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate
• SMILES: COCCNc1cc(C(=O)OC)ccc1[C@H]1CC2(CCN1Cc1c(OC)cc(C)c3c1ccn3C(=O)OC(C)(C)C)CC(F)(F)C2.COCCNc1cccc(C(=O)OC)c1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2
• InChI: InChI=1S/C35H45F2N3O6.C24H32F2N2O3.C11H15NO3/c1-22-16-29(44-6)26(24-10-13-40(30(22)24)32(42)46-33(2,3)4)19-39-14-11-34(20-35(36,37)21-34)18-28(39)25-9-8-23(31(41)45-7)17-27(25)38-12-15-43-5;1-16-12-19(30-5)18(13-27-10-7-23(8-11-27)14-24(25,26)15-23)17-6-9-28(20(16)17)21(29)31-22(2,3)4;1-14-7-6-12-10-5-3-4-9(8-10)11(13)15-2/h8-10,13,16-17,28,38H,11-12,14-15,18-21H2,1-7H3;6,9,12H,7-8,10-11,13-15H2,1-5H3;3-5,8,12H,6-7H2,1-2H3/t28-;;/m1../s1
• InChIKey: STVZPRTWNSWPJV-QDSLRZTOSA-N
• XLogP: 14.62
• TPSA: 182.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.53
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate?

The IUPAC name of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate (CID 176939704) is tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate.

What is the SMILES notation for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate?

The canonical SMILES for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate is COCCNc1cc(C(=O)OC)ccc1[C@H]1CC2(CCN1Cc1c(OC)cc(C)c3c1ccn3C(=O)OC(C)(C)C)CC(F)(F)C2.COCCNc1cccc(C(=O)OC)c1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2.

What is the InChIKey of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate?

The InChIKey is STVZPRTWNSWPJV-QDSLRZTOSA-N. The full InChI is InChI=1S/C35H45F2N3O6.C24H32F2N2O3.C11H15NO3/c1-22-16-29(44-6)26(24-10-13-40(30(22)24)32(42)46-33(2,3)4)19-39-14-11-34(20-35(36,37)21-34)18-28(39)25-9-8-23(31(41)45-7)17-27(25)38-12-15-43-5;1-16-12-19(30-5)18(13-27-10-7-23(8-11-27)14-24(25,26)15-23)17-6-9-28(20(16)17)21(29)31-22(2,3)4;1-14-7-6-12-10-5-3-4-9(8-10)11(13)15-2/h8-10,13,16-17,28,38H,11-12,14-15,18-21H2,1-7H3;6,9,12H,7-8,10-11,13-15H2,1-5H3;3-5,8,12H,6-7H2,1-2H3/t28-;;/m1../s1.

What are the key properties of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate?

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate has a molecular weight of 1285.53 g/mol, XLogP of 14.62, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(6R)-2,2-difluoro-6-[4-methoxycarbonyl-2-(2-methoxyethylamino)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-methoxyethylamino)benzoate is sourced from PubChem (CID 176939704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).