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

C28H39BF3NO6 — CID 131749655

IUPACtert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCC(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39BF3NO6/c1-25(2,3)37-24(35)18-10-8-9-16(23(18)36-7)13-21(33-22(34)11-12-28(30,31)32)29-38-20-15-17-14-19(26(17,4)5)27(20,6)39-29/h8-10,17,19-21H,11-15H2,1-7H3,(H,33,34)
InChIKeySQXAWQBBKGANFI-UHFFFAOYSA-N
MW553.43 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 131749655) has the molecular formula C28H39BF3NO6 and a molecular weight of 553.43 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID131749655
Molecular FormulaC28H39BF3NO6
Molecular Weight553.43 g/mol
Exact Mass553.28
IUPAC Nametert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CCC(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39BF3NO6/c1-25(2,3)37-24(35)18-10-8-9-16(23(18)36-7)13-21(33-22(34)11-12-28(30,31)32)29-38-20-15-17-14-19(26(17,4)5)27(20,6)39-29/h8-10,17,19-21H,11-15H2,1-7H3,(H,33,34)
InChIKeySQXAWQBBKGANFI-UHFFFAOYSA-N
XLogP5.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 131749655) is tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-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)CCC(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-(4,4,4-trifluorobutanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is SQXAWQBBKGANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BF3NO6/c1-25(2,3)37-24(35)18-10-8-9-16(23(18)36-7)13-21(33-22(34)11-12-28(30,31)32)29-38-20-15-17-14-19(26(17,4)5)27(20,6)39-29/h8-10,17,19-21H,11-15H2,1-7H3,(H,33,34).
What are the key properties of tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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-(4,4,4-trifluorobutanoylamino)-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 553.43 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[2-(4,4,4-trifluorobutanoylamino)-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 131749655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).