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

C21H31BN4O4 — CID 131617642

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C21H31BN4O4/c1-19(2,3)28-18(27)26-10-8-9-15(26)17-24-14-11-13(12-23-16(14)25-17)22-29-20(4,5)21(6,7)30-22/h11-12,15H,8-10H2,1-7H3,(H,23,24,25)
InChIKeyNGTOOGPYYBFAFC-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.33
Rot. Bonds2

About 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

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 (PubChem CID 131617642) has the molecular formula C21H31BN4O4 and a molecular weight of 414.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131617642
Molecular FormulaC21H31BN4O4
Molecular Weight414.32 g/mol
Exact Mass414.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C21H31BN4O4/c1-19(2,3)28-18(27)26-10-8-9-15(26)17-24-14-11-13(12-23-16(14)25-17)22-29-20(4,5)21(6,7)30-22/h11-12,15H,8-10H2,1-7H3,(H,23,24,25)
InChIKeyNGTOOGPYYBFAFC-UHFFFAOYSA-N
XLogP3.33
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
tert-butyl (2R)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 95387216
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 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 76758592
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 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 172644306
tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 142572825
2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane
CID 158074372
tert-butyl (2S)-2-[6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1c1nc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is NGTOOGPYYBFAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN4O4/c1-19(2,3)28-18(27)26-10-8-9-15(26)17-24-14-11-13(12-23-16(14)25-17)22-29-20(4,5)21(6,7)30-22/h11-12,15H,8-10H2,1-7H3,(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 414.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131617642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).