tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane

C21H27N3O3 — CID 145378880

IUPACtert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(Oc2nc(C#N)cc3ccccc23)C1
InChIInChI=1S/C19H21N3O3.C2H6/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;1-2/h4-7,10,15H,8-9,12H2,1-3H3;1-2H3
InChIKeyKGAASVAVMUOYKB-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.52
Rot. Bonds2

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

tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane (PubChem CID 145378880) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
PubChem CID145378880
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(Oc2nc(C#N)cc3ccccc23)C1
InChIInChI=1S/C19H21N3O3.C2H6/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;1-2/h4-7,10,15H,8-9,12H2,1-3H3;1-2H3
InChIKeyKGAASVAVMUOYKB-UHFFFAOYSA-N
XLogP4.52
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90387435
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 156563237
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-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 123271214
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl (3R)-3-(3-methoxyquinoxalin-2-yl)oxypiperidine-1-carboxylate
CID 71648506
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane (CID 145378880) is tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(Oc2nc(C#N)cc3ccccc23)C1.
What is the InChIKey of tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane?
The InChIKey is KGAASVAVMUOYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2H6/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;1-2/h4-7,10,15H,8-9,12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane?
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane has a molecular weight of 369.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145378880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).