tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H43BFN3O4 — CID 90053605

IUPACtert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c(F)c2)[nH]1
InChIInChI=1S/C35H43BFN3O4/c1-33(2,3)42-32(41)40-16-8-9-28(40)31-38-19-27(39-31)20-12-13-23(26(37)18-20)24-14-15-25(30-22-11-10-21(17-22)29(24)30)36-43-34(4,5)35(6,7)44-36/h12-15,18-19,21-22,28H,8-11,16-17H2,1-7H3,(H,38,39)
InChIKeyGSTNFBHETINXIA-UHFFFAOYSA-N
MW599.56 g/mol
LogP7.62
Rot. Bonds4

About tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90053605) has the molecular formula C35H43BFN3O4 and a molecular weight of 599.56 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90053605
Molecular FormulaC35H43BFN3O4
Molecular Weight599.56 g/mol
Exact Mass599.33
IUPAC Nametert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c(F)c2)[nH]1
InChIInChI=1S/C35H43BFN3O4/c1-33(2,3)42-32(41)40-16-8-9-28(40)31-38-19-27(39-31)20-12-13-23(26(37)18-20)24-14-15-25(30-22-11-10-21(17-22)29(24)30)36-43-34(4,5)35(6,7)44-36/h12-15,18-19,21-22,28H,8-11,16-17H2,1-7H3,(H,38,39)
InChIKeyGSTNFBHETINXIA-UHFFFAOYSA-N
XLogP7.62
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90053605) is tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c(F)c2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GSTNFBHETINXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BFN3O4/c1-33(2,3)42-32(41)40-16-8-9-28(40)31-38-19-27(39-31)20-12-13-23(26(37)18-20)24-14-15-25(30-22-11-10-21(17-22)29(24)30)36-43-34(4,5)35(6,7)44-36/h12-15,18-19,21-22,28H,8-11,16-17H2,1-7H3,(H,38,39).
What are the key properties of tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 599.56 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-fluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).