tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H31N3O3 — CID 171959596

IUPACtert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4CCC(C3)N4C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O3/c1-15-11-16(2)26(24-15)18-8-6-7-17(12-18)23(28)13-19-9-10-20(14-23)25(19)21(27)29-22(3,4)5/h6-8,11-12,19-20,28H,9-10,13-14H2,1-5H3
InChIKeyIPNWOFFLBDMXIX-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959596) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959596
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4CCC(C3)N4C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O3/c1-15-11-16(2)26(24-15)18-8-6-7-17(12-18)23(28)13-19-9-10-20(14-23)25(19)21(27)29-22(3,4)5/h6-8,11-12,19-20,28H,9-10,13-14H2,1-5H3
InChIKeyIPNWOFFLBDMXIX-UHFFFAOYSA-N
XLogP4.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959617
9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959608
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
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-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
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-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959596) is tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(C)n(-c2cccc(C3(O)CC4CCC(C3)N4C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IPNWOFFLBDMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15-11-16(2)26(24-15)18-8-6-7-17(12-18)23(28)13-19-9-10-20(14-23)25(19)21(27)29-22(3,4)5/h6-8,11-12,19-20,28H,9-10,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).