tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H27NO3 — CID 171958818

IUPACtert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=Cc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO3/c1-5-14-8-6-7-9-17(14)20(23)12-15-10-11-16(13-20)21(15)18(22)24-19(2,3)4/h5-9,15-16,23H,1,10-13H2,2-4H3
InChIKeyYRDDSYMWBBYDFR-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171958818) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171958818
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nametert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=Cc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO3/c1-5-14-8-6-7-9-17(14)20(23)12-15-10-11-16(13-20)21(15)18(22)24-19(2,3)4/h5-9,15-16,23H,1,10-13H2,2-4H3
InChIKeyYRDDSYMWBBYDFR-UHFFFAOYSA-N
XLogP4.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
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-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171958818) is tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=Cc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YRDDSYMWBBYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-14-8-6-7-9-17(14)20(23)12-15-10-11-16(13-20)21(15)18(22)24-19(2,3)4/h5-9,15-16,23H,1,10-13H2,2-4H3.
What are the key properties of tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171958818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).