tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29NO4 — CID 171961117

IUPACtert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-5-24-17-10-6-14(7-11-17)20(23)12-15-8-9-16(13-20)21(15)18(22)25-19(2,3)4/h6-7,10-11,15-16,23H,5,8-9,12-13H2,1-4H3
InChIKeyDSPIKHZPABDBNR-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.83
Rot. Bonds3

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

tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171961117) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171961117
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-5-24-17-10-6-14(7-11-17)20(23)12-15-8-9-16(13-20)21(15)18(22)25-19(2,3)4/h6-7,10-11,15-16,23H,5,8-9,12-13H2,1-4H3
InChIKeyDSPIKHZPABDBNR-UHFFFAOYSA-N
XLogP3.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
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-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-[4-(cyanomethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960554
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
tert-butyl 7-(4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171965076
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171961117) is tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DSPIKHZPABDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-24-17-10-6-14(7-11-17)20(23)12-15-8-9-16(13-20)21(15)18(22)25-19(2,3)4/h6-7,10-11,15-16,23H,5,8-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171961117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).