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

C23H36BN3O4 — CID 140809606

IUPACtert-butyl N-[(1R)-3-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C23H36BN3O4/c1-14(2)12-18(27-20(28)29-21(3,4)5)19-25-16-11-10-15(13-17(16)26-19)24-30-22(6,7)23(8,9)31-24/h10-11,13-14,18H,12H2,1-9H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyQMBCRTMGJRNQIR-GOSISDBHSA-N
MW429.37 g/mol
LogP4.47
Rot. Bonds5

About 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

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 (PubChem CID 140809606) has the molecular formula C23H36BN3O4 and a molecular weight of 429.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]butyl]carbamate
PubChem CID140809606
Molecular FormulaC23H36BN3O4
Molecular Weight429.37 g/mol
Exact Mass429.28
IUPAC Nametert-butyl N-[(1R)-3-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C23H36BN3O4/c1-14(2)12-18(27-20(28)29-21(3,4)5)19-25-16-11-10-15(13-17(16)26-19)24-30-22(6,7)23(8,9)31-24/h10-11,13-14,18H,12H2,1-9H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyQMBCRTMGJRNQIR-GOSISDBHSA-N
XLogP4.47
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
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 N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
CID 118234237
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 N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate
CID 87779544

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is QMBCRTMGJRNQIR-GOSISDBHSA-N. The full InChI is InChI=1S/C23H36BN3O4/c1-14(2)12-18(27-20(28)29-21(3,4)5)19-25-16-11-10-15(13-17(16)26-19)24-30-22(6,7)23(8,9)31-24/h10-11,13-14,18H,12H2,1-9H3,(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 429.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140809606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).