Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C₄₁H₅₉BN₄O₁₁ — CID 156631594

About Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 156631594) has the molecular formula C₄₁H₅₉BN₄O₁₁ and a molecular weight of 794.75 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• PubChem CID: 156631594
• Molecular Formula: C₄₁H₅₉BN₄O₁₁
• Molecular Weight: 794.75 g/mol
• Exact Mass: 794.43
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• SMILES: CC(C)(C)OC(=O)Cc1cn(CC(=O)N2CC(Oc3ccc(CCB4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)C2)nn1
• InChI: InChI=1S/C41H59BN4O11/c1-37(2,3)53-32(48)19-26-20-46(44-43-26)23-31(47)45-21-27(22-45)51-28-14-13-24(15-16-42-56-30-18-25-17-29(40(25,10)11)41(30,12)57-42)34(52-36(50)55-39(7,8)9)33(28)35(49)54-38(4,5)6/h13-14,20,25,27,29-30H,15-19,21-23H2,1-12H3/t25-,29-,30+,41-/m0/s1
• InChIKey: YKMXZAGLDGXDRG-WVYVLHQDSA-N
• XLogP: 5.99
• TPSA: 166.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.75
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The IUPAC name of Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 156631594) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

What is the SMILES notation for Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The canonical SMILES for Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)Cc1cn(CC(=O)N2CC(Oc3ccc(CCB4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)C2)nn1.

What is the InChIKey of Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The InChIKey is YKMXZAGLDGXDRG-WVYVLHQDSA-N. The full InChI is InChI=1S/C41H59BN4O11/c1-37(2,3)53-32(48)19-26-20-46(44-43-26)23-31(47)45-21-27(22-45)51-28-14-13-24(15-16-42-56-30-18-25-17-29(40(25,10)11)41(30,12)57-42)34(52-36(50)55-39(7,8)9)33(28)35(49)54-38(4,5)6/h13-14,20,25,27,29-30H,15-19,21-23H2,1-12H3/t25-,29-,30+,41-/m0/s1.

What are the key properties of Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 794.75 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 156631594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156631594 — identifiers, structure, computed properties (public domain)

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