tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H33NO3 — CID 171961986

IUPACtert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)c1ccccc1C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-15(2)18-11-6-7-12-19(18)22(25)13-16-9-8-10-17(14-22)23(16)20(24)26-21(3,4)5/h6-7,11-12,15-17,25H,8-10,13-14H2,1-5H3
InChIKeyBQRNZYACHBHVRL-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961986) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961986
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)c1ccccc1C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO3/c1-15(2)18-11-6-7-12-19(18)22(25)13-16-9-8-10-17(14-22)23(16)20(24)26-21(3,4)5/h6-7,11-12,15-17,25H,8-10,13-14H2,1-5H3
InChIKeyBQRNZYACHBHVRL-UHFFFAOYSA-N
XLogP4.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956051
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
9H-fluoren-9-ylmethyl 3-[2-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964781
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 3-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961986) is tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)c1ccccc1C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BQRNZYACHBHVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15(2)18-11-6-7-12-19(18)22(25)13-16-9-8-10-17(14-22)23(16)20(24)26-21(3,4)5/h6-7,11-12,15-17,25H,8-10,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).