tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate

C18H25BN2O4 — CID 91598495

IUPACtert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)14-20-12-9-8-11(10-13(12)21-14)19-24-17(4,5)18(6,7)25-19/h8-10H,1-7H3,(H,20,21)
InChIKeyUIOUUCAUUYPWKS-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate

tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate (PubChem CID 91598495) has the molecular formula C18H25BN2O4 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
PubChem CID91598495
Molecular FormulaC18H25BN2O4
Molecular Weight344.22 g/mol
Exact Mass344.19
IUPAC Nametert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)14-20-12-9-8-11(10-13(12)21-14)19-24-17(4,5)18(6,7)25-19/h8-10H,1-7H3,(H,20,21)
InChIKeyUIOUUCAUUYPWKS-UHFFFAOYSA-N
XLogP2.82
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-propan-2-yl-N-[(1S)-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70831176
tert-butyl N-[(1R)-3-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]butyl]carbamate
CID 140809606
tert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 145154603
tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
CID 123242609
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
CID 123334952
2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 58449522
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66981844
tert-butyl 2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 77335374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate?
The IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate (CID 91598495) is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate is CC(C)(C)OC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.
What is the InChIKey of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate?
The InChIKey is UIOUUCAUUYPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)14-20-12-9-8-11(10-13(12)21-14)19-24-17(4,5)18(6,7)25-19/h8-10H,1-7H3,(H,20,21).
What are the key properties of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate?
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 91598495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).