tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C19H21N3O3 — CID 90387270

IUPACtert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3ccccc23)C1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-9-8-15(12-22)24-17-16-7-5-4-6-13(16)10-14(11-20)21-17/h4-7,10,15H,8-9,12H2,1-3H3/t15-/m0/s1
InChIKeyHMEZFCDSVJOSLK-HNNXBMFYSA-N
MW339.39 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 90387270) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID90387270
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3ccccc23)C1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-9-8-15(12-22)24-17-16-7-5-4-6-13(16)10-14(11-20)21-17/h4-7,10,15H,8-9,12H2,1-3H3/t15-/m0/s1
InChIKeyHMEZFCDSVJOSLK-HNNXBMFYSA-N
XLogP3.49
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 90387270) is tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2nc(C#N)cc3ccccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is HMEZFCDSVJOSLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-9-8-15(12-22)24-17-16-7-5-4-6-13(16)10-14(11-20)21-17/h4-7,10,15H,8-9,12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.49, 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-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90387270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).