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

C27H38BF2NO6 — CID 140739652

IUPACtert-butyl 3-[2-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1c(CC(NC(=O)C(C)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H38BF2NO6/c1-24(2,3)35-22(32)17-11-9-10-15(21(17)34-8)12-20(31-23(33)27(7,29)30)28-36-19-14-16-13-18(25(16,4)5)26(19,6)37-28/h9-11,16,18-20H,12-14H2,1-8H3,(H,31,33)
InChIKeyUALRCJDKEJAQLB-UHFFFAOYSA-N
MW521.41 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl 3-[2-(2,2-difluoropropanoylamino)-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-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 140739652) has the molecular formula C27H38BF2NO6 and a molecular weight of 521.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
PubChem CID140739652
Molecular FormulaC27H38BF2NO6
Molecular Weight521.41 g/mol
Exact Mass521.28
IUPAC Nametert-butyl 3-[2-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1c(CC(NC(=O)C(C)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H38BF2NO6/c1-24(2,3)35-22(32)17-11-9-10-15(21(17)34-8)12-20(31-23(33)27(7,29)30)28-36-19-14-16-13-18(25(16,4)5)26(19,6)37-28/h9-11,16,18-20H,12-14H2,1-8H3,(H,31,33)
InChIKeyUALRCJDKEJAQLB-UHFFFAOYSA-N
XLogP4.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-difluoropropanoylamino)-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-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 140739652) is tert-butyl 3-[2-(2,2-difluoropropanoylamino)-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-(2,2-difluoropropanoylamino)-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-(2,2-difluoropropanoylamino)-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)C(C)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2,2-difluoropropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The InChIKey is UALRCJDKEJAQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BF2NO6/c1-24(2,3)35-22(32)17-11-9-10-15(21(17)34-8)12-20(31-23(33)27(7,29)30)28-36-19-14-16-13-18(25(16,4)5)26(19,6)37-28/h9-11,16,18-20H,12-14H2,1-8H3,(H,31,33).
What are the key properties of tert-butyl 3-[2-(2,2-difluoropropanoylamino)-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-(2,2-difluoropropanoylamino)-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 521.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,2-difluoropropanoylamino)-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 140739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).