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

C19H23FN2O3 — CID 171960968

IUPACtert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-14-5-6-15(22)10-19(24,9-14)13-4-7-16(20)12(8-13)11-21/h4,7-8,14-15,24H,5-6,9-10H2,1-3H3
InChIKeyFULYYUJPXXMMIZ-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.45
Rot. Bonds1

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

tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171960968) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171960968
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Nametert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-14-5-6-15(22)10-19(24,9-14)13-4-7-16(20)12(8-13)11-21/h4,7-8,14-15,24H,5-6,9-10H2,1-3H3
InChIKeyFULYYUJPXXMMIZ-UHFFFAOYSA-N
XLogP3.45
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954264
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-(2-cyano-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960443
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
tert-butyl 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393
tert-butyl 7-(4-cyano-3-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953960
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-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171960968) is tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(C#N)c1)C2.
What is the InChIKey of tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FULYYUJPXXMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-18(2,3)25-17(23)22-14-5-6-15(22)10-19(24,9-14)13-4-7-16(20)12(8-13)11-21/h4,7-8,14-15,24H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171960968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).