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

C27H37BF3NO6 — CID 140739654

IUPACtert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CC(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H37BF3NO6/c1-24(2,3)36-23(34)17-10-8-9-15(22(17)35-7)11-20(32-21(33)14-27(29,30)31)28-37-19-13-16-12-18(25(16,4)5)26(19,6)38-28/h8-10,16,18-20H,11-14H2,1-7H3,(H,32,33)
InChIKeyPVIPWNKKIQRQEB-UHFFFAOYSA-N
MW539.40 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 140739654) has the molecular formula C27H37BF3NO6 and a molecular weight of 539.40 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID140739654
Molecular FormulaC27H37BF3NO6
Molecular Weight539.40 g/mol
Exact Mass539.27
IUPAC Nametert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CC(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H37BF3NO6/c1-24(2,3)36-23(34)17-10-8-9-15(22(17)35-7)11-20(32-21(33)14-27(29,30)31)28-37-19-13-16-12-18(25(16,4)5)26(19,6)38-28/h8-10,16,18-20H,11-14H2,1-7H3,(H,32,33)
InChIKeyPVIPWNKKIQRQEB-UHFFFAOYSA-N
XLogP4.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 54.90
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-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 140739654) is tert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-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)CC(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-(3,3,3-trifluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is PVIPWNKKIQRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BF3NO6/c1-24(2,3)36-23(34)17-10-8-9-15(22(17)35-7)11-20(32-21(33)14-27(29,30)31)28-37-19-13-16-12-18(25(16,4)5)26(19,6)38-28/h8-10,16,18-20H,11-14H2,1-7H3,(H,32,33).
What are the key properties of tert-butyl 2-methoxy-3-[2-(3,3,3-trifluoropropanoylamino)-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-(3,3,3-trifluoropropanoylamino)-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 539.40 g/mol, XLogP of 4.90, 7 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-(3,3,3-trifluoropropanoylamino)-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 140739654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).