tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H28N2O3 — CID 171960579

IUPACtert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C21H28N2O3/c1-14-10-16(9-8-15(14)13-22)21(25)11-17-6-5-7-18(12-21)23(17)19(24)26-20(2,3)4/h8-10,17-18,25H,5-7,11-12H2,1-4H3
InChIKeyUNLQPXGOBQDHSJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960579) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960579
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C21H28N2O3/c1-14-10-16(9-8-15(14)13-22)21(25)11-17-6-5-7-18(12-21)23(17)19(24)26-20(2,3)4/h8-10,17-18,25H,5-7,11-12H2,1-4H3
InChIKeyUNLQPXGOBQDHSJ-UHFFFAOYSA-N
XLogP4.01
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-[4-(cyanomethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960554
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
tert-butyl 3-(2-cyano-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960443
tert-butyl 7-(4-cyano-3-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953960
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-(5-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960929
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960579) is tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UNLQPXGOBQDHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-10-16(9-8-15(14)13-22)21(25)11-17-6-5-7-18(12-21)23(17)19(24)26-20(2,3)4/h8-10,17-18,25H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).