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

C28H37BF2N2O6 — CID 140739662

IUPACtert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate
SMILESCOc1c(CC(NC(=O)CCC#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BF2N2O6/c1-26(2,3)37-25(35)22-23(31)17(30)11-15(24(22)36-7)12-20(33-21(34)9-8-10-32)29-38-19-14-16-13-18(27(16,4)5)28(19,6)39-29/h11,16,18-20H,8-9,12-14H2,1-7H3,(H,33,34)
InChIKeyXUKZVBKSVTWTOC-UHFFFAOYSA-N
MW546.42 g/mol
LogP4.53
Rot. Bonds8

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

tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate (PubChem CID 140739662) has the molecular formula C28H37BF2N2O6 and a molecular weight of 546.42 g/mol. Its IUPAC name is tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate
PubChem CID140739662
Molecular FormulaC28H37BF2N2O6
Molecular Weight546.42 g/mol
Exact Mass546.27
IUPAC Nametert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate
SMILESCOc1c(CC(NC(=O)CCC#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BF2N2O6/c1-26(2,3)37-25(35)22-23(31)17(30)11-15(24(22)36-7)12-20(33-21(34)9-8-10-32)29-38-19-14-16-13-18(27(16,4)5)28(19,6)39-29/h11,16,18-20H,8-9,12-14H2,1-7H3,(H,33,34)
InChIKeyXUKZVBKSVTWTOC-UHFFFAOYSA-N
XLogP4.53
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate?
The IUPAC name of tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate (CID 140739662) is tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate.
What is the SMILES notation for tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate?
The canonical SMILES for tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate is COc1c(CC(NC(=O)CCC#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate?
The InChIKey is XUKZVBKSVTWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BF2N2O6/c1-26(2,3)37-25(35)22-23(31)17(30)11-15(24(22)36-7)12-20(33-21(34)9-8-10-32)29-38-19-14-16-13-18(27(16,4)5)28(19,6)39-29/h11,16,18-20H,8-9,12-14H2,1-7H3,(H,33,34).
What are the key properties of tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate?
tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate has a molecular weight of 546.42 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2,3-difluoro-6-methoxybenzoate is sourced from PubChem (CID 140739662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).