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

C28H40BF3N2O8S — CID 131749662

IUPACtert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCNS(=O)(=O)C(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H40BF3N2O8S/c1-25(2,3)40-24(36)18-10-8-9-16(23(18)39-7)13-21(34-22(35)11-12-33-43(37,38)28(30,31)32)29-41-20-15-17-14-19(26(17,4)5)27(20,6)42-29/h8-10,17,19-21,33H,11-15H2,1-7H3,(H,34,35)
InChIKeyWTTZENILPHTIJJ-UHFFFAOYSA-N
MW632.51 g/mol
LogP3.77
Rot. Bonds10

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

tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 131749662) has the molecular formula C28H40BF3N2O8S and a molecular weight of 632.51 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID131749662
Molecular FormulaC28H40BF3N2O8S
Molecular Weight632.51 g/mol
Exact Mass632.26
IUPAC Nametert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCNS(=O)(=O)C(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H40BF3N2O8S/c1-25(2,3)40-24(36)18-10-8-9-16(23(18)39-7)13-21(34-22(35)11-12-33-43(37,38)28(30,31)32)29-41-20-15-17-14-19(26(17,4)5)27(20,6)42-29/h8-10,17,19-21,33H,11-15H2,1-7H3,(H,34,35)
InChIKeyWTTZENILPHTIJJ-UHFFFAOYSA-N
XLogP3.77
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)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 tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 131749662) is tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)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 tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)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 tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(CC(NC(=O)CCNS(=O)(=O)C(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is WTTZENILPHTIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BF3N2O8S/c1-25(2,3)40-24(36)18-10-8-9-16(23(18)39-7)13-21(34-22(35)11-12-33-43(37,38)28(30,31)32)29-41-20-15-17-14-19(26(17,4)5)27(20,6)42-29/h8-10,17,19-21,33H,11-15H2,1-7H3,(H,34,35).
What are the key properties of tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)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 632.51 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[2-[3-(trifluoromethylsulfonylamino)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 131749662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).