tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H27N3O3 — CID 171962890

IUPACtert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(25)24-17-9-10-18(24)12-21(26,11-17)15-13-22-23(14-15)16-7-5-4-6-8-16/h4-8,13-14,17-18,26H,9-12H2,1-3H3
InChIKeyFLDHQSWYCSKWHH-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171962890) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171962890
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(25)24-17-9-10-18(24)12-21(26,11-17)15-13-22-23(14-15)16-7-5-4-6-8-16/h4-8,13-14,17-18,26H,9-12H2,1-3H3
InChIKeyFLDHQSWYCSKWHH-UHFFFAOYSA-N
XLogP3.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171962896
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948722
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959596
tert-butyl 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171962890) is tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FLDHQSWYCSKWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2,3)27-19(25)24-17-9-10-18(24)12-21(26,11-17)15-13-22-23(14-15)16-7-5-4-6-8-16/h4-8,13-14,17-18,26H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171962890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).