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

C29H45BN2O8S — CID 140739657

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

tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 140739657) has the molecular formula C29H45BN2O8S and a molecular weight of 592.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
• PubChem CID: 140739657
• Molecular Formula: C29H45BN2O8S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.30
• IUPAC Name: tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
• SMILES: COc1c(CC(NC(=O)CCS(=O)(=O)N(C)C)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H45BN2O8S/c1-27(2,3)38-26(34)20-12-10-11-18(25(20)37-9)15-23(31-24(33)13-14-41(35,36)32(7)8)30-39-22-17-19-16-21(28(19,4)5)29(22,6)40-30/h10-12,19,21-23H,13-17H2,1-9H3,(H,31,33)
• InChIKey: VOICGYDOMVWBME-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 140739657) is tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is COc1c(CC(NC(=O)CCS(=O)(=O)N(C)C)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.

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

The InChIKey is VOICGYDOMVWBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45BN2O8S/c1-27(2,3)38-26(34)20-12-10-11-18(25(20)37-9)15-23(31-24(33)13-14-41(35,36)32(7)8)30-39-22-17-19-16-21(28(19,4)5)29(22,6)40-30/h10-12,19,21-23H,13-17H2,1-9H3,(H,31,33).

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

tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate has a molecular weight of 592.56 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is sourced from PubChem (CID 140739657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).