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

C20H25FN2O3 — CID 171954264

IUPACtert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C20H25FN2O3/c1-19(2,3)26-18(24)23-15-5-6-16(23)12-20(25,11-15)14-4-7-17(21)13(10-14)8-9-22/h4,7,10,15-16,25H,5-6,8,11-12H2,1-3H3
InChIKeyAHTWTYFFCGKITL-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.64
Rot. Bonds2

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

tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171954264) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171954264
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C20H25FN2O3/c1-19(2,3)26-18(24)23-15-5-6-16(23)12-20(25,11-15)14-4-7-17(21)13(10-14)8-9-22/h4,7,10,15-16,25H,5-6,8,11-12H2,1-3H3
InChIKeyAHTWTYFFCGKITL-UHFFFAOYSA-N
XLogP3.64
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-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
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954265
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
tert-butyl 3-[4-(cyanomethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960554
tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
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-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
tert-butyl 3-(5-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960929
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171954264) is tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2.
What is the InChIKey of tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AHTWTYFFCGKITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-19(2,3)26-18(24)23-15-5-6-16(23)12-20(25,11-15)14-4-7-17(21)13(10-14)8-9-22/h4,7,10,15-16,25H,5-6,8,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171954264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).