butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C27H40BNO6 — CID 131749785

About butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 131749785) has the molecular formula C27H40BNO6 and a molecular weight of 485.43 g/mol. Its IUPAC name is butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• PubChem CID: 131749785
• Molecular Formula: C27H40BNO6
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.29
• IUPAC Name: butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• SMILES: CCCCOC(=O)c1cccc(CC(NC(=O)CC)B2OC3CC4CC(C4(C)C)C3(C)O2)c1OC
• InChI: InChI=1S/C27H40BNO6/c1-7-9-13-33-25(31)19-12-10-11-17(24(19)32-6)14-22(29-23(30)8-2)28-34-21-16-18-15-20(26(18,3)4)27(21,5)35-28/h10-12,18,20-22H,7-9,13-16H2,1-6H3,(H,29,30)
• InChIKey: AFWPMJRWQQFPLY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The IUPAC name of butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 131749785) is butyl 2-methoxy-3-[2-(propanoylamino)-2-(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 butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The canonical SMILES for butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is CCCCOC(=O)c1cccc(CC(NC(=O)CC)B2OC3CC4CC(C4(C)C)C3(C)O2)c1OC.

What is the InChIKey of butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The InChIKey is AFWPMJRWQQFPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BNO6/c1-7-9-13-33-25(31)19-12-10-11-17(24(19)32-6)14-22(29-23(30)8-2)28-34-21-16-18-15-20(26(18,3)4)27(21,5)35-28/h10-12,18,20-22H,7-9,13-16H2,1-6H3,(H,29,30).

What are the key properties of butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate has a molecular weight of 485.43 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is sourced from PubChem (CID 131749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).