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

C29H39BF3NO7 — CID 140739650

IUPACtert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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(=O)C(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39BF3NO7/c1-26(2,3)39-25(37)18-10-8-9-16(24(18)38-7)13-22(34-23(36)12-11-20(35)29(31,32)33)30-40-21-15-17-14-19(27(17,4)5)28(21,6)41-30/h8-10,17,19,21-22H,11-15H2,1-7H3,(H,34,36)
InChIKeyFIEJXMVPAPHOHS-UHFFFAOYSA-N
MW581.44 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 140739650) has the molecular formula C29H39BF3NO7 and a molecular weight of 581.44 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID140739650
Molecular FormulaC29H39BF3NO7
Molecular Weight581.44 g/mol
Exact Mass581.28
IUPAC Nametert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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(=O)C(F)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39BF3NO7/c1-26(2,3)39-25(37)18-10-8-9-16(24(18)38-7)13-22(34-23(36)12-11-20(35)29(31,32)33)30-40-21-15-17-14-19(27(17,4)5)28(21,6)41-30/h8-10,17,19,21-22H,11-15H2,1-7H3,(H,34,36)
InChIKeyFIEJXMVPAPHOHS-UHFFFAOYSA-N
XLogP4.86
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 140739650) is tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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(=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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is FIEJXMVPAPHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BF3NO7/c1-26(2,3)39-25(37)18-10-8-9-16(24(18)38-7)13-22(34-23(36)12-11-20(35)29(31,32)33)30-40-21-15-17-14-19(27(17,4)5)28(21,6)41-30/h8-10,17,19,21-22H,11-15H2,1-7H3,(H,34,36).
What are the key properties of tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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 581.44 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[2-[(5,5,5-trifluoro-4-oxopentanoyl)amino]-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 140739650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).