tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H36BN3O4 — CID 59611076

IUPACtert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1
InChIInChI=1S/C26H36BN3O4/c1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27/h8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29)/t17-,19-,21+/m1/s1
InChIKeyZGRQFSXGGHURDA-QFUCXCTJSA-N
MW465.40 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59611076) has the molecular formula C26H36BN3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59611076
Molecular FormulaC26H36BN3O4
Molecular Weight465.40 g/mol
Exact Mass465.28
IUPAC Nametert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1
InChIInChI=1S/C26H36BN3O4/c1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27/h8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29)/t17-,19-,21+/m1/s1
InChIKeyZGRQFSXGGHURDA-QFUCXCTJSA-N
XLogP4.84
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 123184002
tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601
tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162546294
3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154431153
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;methane;molecular hydrogen
CID 145269688
tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66981881
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 89467226
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
tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 140853197
tert-butyl (6S)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 159016048
tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506021
tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 59611076) is tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.
What is the InChIKey of tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZGRQFSXGGHURDA-QFUCXCTJSA-N. The full InChI is InChI=1S/C26H36BN3O4/c1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27/h8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29)/t17-,19-,21+/m1/s1.
What are the key properties of tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59611076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).