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

C24H36BN3O4 — CID 145154603

IUPACtert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCCC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BN3O4/c1-15-10-9-11-19(28(15)21(29)30-22(2,3)4)20-26-17-13-12-16(14-18(17)27-20)25-31-23(5,6)24(7,8)32-25/h12-15,19H,9-11H2,1-8H3,(H,26,27)/t15-,19?/m0/s1
InChIKeyWITLSKRTASJOHC-FUKCDUGKSA-N
MW441.38 g/mol
LogP4.71
Rot. Bonds2

About 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

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 (PubChem CID 145154603) has the molecular formula C24H36BN3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID145154603
Molecular FormulaC24H36BN3O4
Molecular Weight441.38 g/mol
Exact Mass441.28
IUPAC Nametert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCCC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BN3O4/c1-15-10-9-11-19(28(15)21(29)30-22(2,3)4)20-26-17-13-12-16(14-18(17)27-20)25-31-23(5,6)24(7,8)32-25/h12-15,19H,9-11H2,1-8H3,(H,26,27)/t15-,19?/m0/s1
InChIKeyWITLSKRTASJOHC-FUKCDUGKSA-N
XLogP4.71
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144891117
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
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
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495
ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
CID 144594053
tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123332279
2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 58449522
tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86708729
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 90137472
tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 131617642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCCC(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WITLSKRTASJOHC-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H36BN3O4/c1-15-10-9-11-19(28(15)21(29)30-22(2,3)4)20-26-17-13-12-16(14-18(17)27-20)25-31-23(5,6)24(7,8)32-25/h12-15,19H,9-11H2,1-8H3,(H,26,27)/t15-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.38 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145154603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).