tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate

C43H60BF3N2O10 — CID 156746400

About tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate (PubChem CID 156746400) has the molecular formula C43H60BF3N2O10 and a molecular weight of 832.76 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate
• PubChem CID: 156746400
• Molecular Formula: C43H60BF3N2O10
• Molecular Weight: 832.76 g/mol
• Exact Mass: 832.43
• IUPAC Name: tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate
• SMILES: COc1c(C)c(C(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3CCC4(CCC4)C(C)(C)C[C@]3(C)O2)c(F)c(F)c1OC
• InChI: InChI=1S/C43H60BF3N2O10/c1-23-28(30(46)31(47)35(55-13)33(23)53-11)32(49-38(52)57-40(5,6)7)36(50)48-27(21-24-15-16-25(45)29(34(24)54-12)37(51)56-39(2,3)4)44-58-26-17-20-43(18-14-19-43)41(8,9)22-42(26,10)59-44/h15-16,26-27,32H,14,17-22H2,1-13H3,(H,48,50)(H,49,52)/t26-,27?,32?,42+/m1/s1
• InChIKey: HUWPFWABLQLSMM-NAHGRPPJSA-N
• XLogP: 8.27
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate (CID 156746400) is tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate is COc1c(C)c(C(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3CCC4(CCC4)C(C)(C)C[C@]3(C)O2)c(F)c(F)c1OC.

What is the InChIKey of tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate?

The InChIKey is HUWPFWABLQLSMM-NAHGRPPJSA-N. The full InChI is InChI=1S/C43H60BF3N2O10/c1-23-28(30(46)31(47)35(55-13)33(23)53-11)32(49-38(52)57-40(5,6)7)36(50)48-27(21-24-15-16-25(45)29(34(24)54-12)37(51)56-39(2,3)4)44-58-26-17-20-43(18-14-19-43)41(8,9)22-42(26,10)59-44/h15-16,26-27,32H,14,17-22H2,1-13H3,(H,48,50)(H,49,52)/t26-,27?,32?,42+/m1/s1.

What are the key properties of tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate?

tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate has a molecular weight of 832.76 g/mol, XLogP of 8.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(3aS,8aR)-3a,5,5-trimethylspiro[4,7,8,8a-tetrahydrocyclohepta[d][1,3,2]dioxaborole-6,1'-cyclobutane]-2-yl]-2-[[2-(2,3-difluoro-4,5-dimethoxy-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 156746400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).