tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26N4O4 — CID 166293772

IUPACtert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(-n3ccnc3)nc1)C2
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-15-5-6-16(25)11-17(10-15)28-19(26)14-4-7-18(23-12-14)24-9-8-22-13-24/h4,7-9,12-13,15-17H,5-6,10-11H2,1-3H3/t15-,16+,17?
InChIKeyGJDQOOQALYGINR-SJPCQFCGSA-N
MW398.46 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166293772) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166293772
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(-n3ccnc3)nc1)C2
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-15-5-6-16(25)11-17(10-15)28-19(26)14-4-7-18(23-12-14)24-9-8-22-13-24/h4,7-9,12-13,15-17H,5-6,10-11H2,1-3H3/t15-,16+,17?
InChIKeyGJDQOOQALYGINR-SJPCQFCGSA-N
XLogP3.35
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962940
tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969541
N-(cyclopropylmethyl)-6-imidazol-1-ylpyridine-3-carboxamide
CID 47152532
(4-ethoxypiperidin-1-yl)-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 56817726
N-ethyl-6-imidazol-1-ylpyridine-3-carboxamide
CID 47152181
6-imidazol-1-yl-N-piperidin-4-yl-N-propylpyridine-3-carboxamide
CID 119825756
N-(2,2-dimethylpropyl)-6-imidazol-1-yl-N-propan-2-ylpyridine-3-carboxamide
CID 23588390
[(3S)-3-ethoxypiperidin-1-yl]-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 95583611
(4-ethylphenyl)-[4-(6-imidazol-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 32772858
tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166580489
6-imidazol-1-yl-N-propyl-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 94648066
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166293772) is tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc(-n3ccnc3)nc1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GJDQOOQALYGINR-SJPCQFCGSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-15-5-6-16(25)11-17(10-15)28-19(26)14-4-7-18(23-12-14)24-9-8-22-13-24/h4,7-9,12-13,15-17H,5-6,10-11H2,1-3H3/t15-,16+,17?.
What are the key properties of tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(6-imidazol-1-ylpyridine-3-carbonyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166293772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).