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

C23H36BN3O4 — CID 70831176

IUPACtert-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
SMILESCC(C)N(C(=O)OC(C)(C)C)[C@@H](C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C23H36BN3O4/c1-14(2)27(20(28)29-21(4,5)6)15(3)19-25-17-12-11-16(13-18(17)26-19)24-30-22(7,8)23(9,10)31-24/h11-15H,1-10H3,(H,25,26)/t15-/m0/s1
InChIKeyHSTWLBUAJXVRCU-HNNXBMFYSA-N
MW429.37 g/mol
LogP4.57
Rot. Bonds4

About 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

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 (PubChem CID 70831176) has the molecular formula C23H36BN3O4 and a molecular weight of 429.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70831176
Molecular FormulaC23H36BN3O4
Molecular Weight429.37 g/mol
Exact Mass429.28
IUPAC Nametert-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
SMILESCC(C)N(C(=O)OC(C)(C)C)[C@@H](C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C23H36BN3O4/c1-14(2)27(20(28)29-21(4,5)6)15(3)19-25-17-12-11-16(13-18(17)26-19)24-30-22(7,8)23(9,10)31-24/h11-15H,1-10H3,(H,25,26)/t15-/m0/s1
InChIKeyHSTWLBUAJXVRCU-HNNXBMFYSA-N
XLogP4.57
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.57
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-[(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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495
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-(3-methoxypropyl)-N-[1-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]carbamate
CID 123874780
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
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 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-[(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-[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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)OC(C)(C)C)[C@@H](C)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is HSTWLBUAJXVRCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H36BN3O4/c1-14(2)27(20(28)29-21(4,5)6)15(3)19-25-17-12-11-16(13-18(17)26-19)24-30-22(7,8)23(9,10)31-24/h11-15H,1-10H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70831176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).