tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C19H20FN3O3 — CID 90387435

IUPACtert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3cccc(F)c23)C1
InChIInChI=1S/C19H20FN3O3/c1-19(2,3)26-18(24)23-8-7-14(11-23)25-17-16-12(5-4-6-15(16)20)9-13(10-21)22-17/h4-6,9,14H,7-8,11H2,1-3H3/t14-/m0/s1
InChIKeyKSSPYSKFPMRNHR-AWEZNQCLSA-N
MW357.39 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 90387435) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID90387435
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Nametert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3cccc(F)c23)C1
InChIInChI=1S/C19H20FN3O3/c1-19(2,3)26-18(24)23-8-7-14(11-23)25-17-16-12(5-4-6-15(16)20)9-13(10-21)22-17/h4-6,9,14H,7-8,11H2,1-3H3/t14-/m0/s1
InChIKeyKSSPYSKFPMRNHR-AWEZNQCLSA-N
XLogP3.63
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
CID 168653123
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 90387435) is tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3cccc(F)c23)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is KSSPYSKFPMRNHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-19(2,3)26-18(24)23-8-7-14(11-23)25-17-16-12(5-4-6-15(16)20)9-13(10-21)22-17/h4-6,9,14H,7-8,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90387435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).