tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C25H36BN3O5 — CID 59610663

IUPACtert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1
InChIInChI=1S/C25H36BN3O5/c1-22(2,3)32-21(31)29-15-9-10-18(29)19-27-20(30)25(8,28-19)16-11-13-17(14-12-16)26-33-23(4,5)24(6,7)34-26/h11-14,18H,9-10,15H2,1-8H3,(H,27,28,30)/t18-,25?/m0/s1
InChIKeyDCLWARKNMCLSNE-CPFIQGLUSA-N
MW469.39 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610663) has the molecular formula C25H36BN3O5 and a molecular weight of 469.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610663
Molecular FormulaC25H36BN3O5
Molecular Weight469.39 g/mol
Exact Mass469.27
IUPAC Nametert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1
InChIInChI=1S/C25H36BN3O5/c1-22(2,3)32-21(31)29-15-9-10-18(29)19-27-20(30)25(8,28-19)16-11-13-17(14-12-16)26-33-23(4,5)24(6,7)34-26/h11-14,18H,9-10,15H2,1-8H3,(H,27,28,30)/t18-,25?/m0/s1
InChIKeyDCLWARKNMCLSNE-CPFIQGLUSA-N
XLogP3.13
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610663) is tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1.
What is the InChIKey of tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DCLWARKNMCLSNE-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H36BN3O5/c1-22(2,3)32-21(31)29-15-9-10-18(29)19-27-20(30)25(8,28-19)16-11-13-17(14-12-16)26-33-23(4,5)24(6,7)34-26/h11-14,18H,9-10,15H2,1-8H3,(H,27,28,30)/t18-,25?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 469.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).