tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate

C74H81N9O8S3 — CID 159705831

IUPACtert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)O[C@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C25H27N3O3S.C20H19N3OS.C15H21NO3.C10H6N2S.C4H8O/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-4-5-3-1/h4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,25);4-8,12-13,17H,9-10H2,1-3H3;1-6H;1-4H2/t20-,22-;17-,19-;12-,13-;;/m000../s1
InChIKeyMYEROJYAECAIBS-IEBANGFUSA-N
MW1320.72 g/mol
LogP15.20
Rot. Bonds8

About tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate

tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate (PubChem CID 159705831) has the molecular formula C74H81N9O8S3 and a molecular weight of 1320.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate
PubChem CID159705831
Molecular FormulaC74H81N9O8S3
Molecular Weight1320.72 g/mol
Exact Mass1319.54
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)O[C@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C25H27N3O3S.C20H19N3OS.C15H21NO3.C10H6N2S.C4H8O/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-4-5-3-1/h4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,25);4-8,12-13,17H,9-10H2,1-3H3;1-6H;1-4H2/t20-,22-;17-,19-;12-,13-;;/m000../s1
InChIKeyMYEROJYAECAIBS-IEBANGFUSA-N
XLogP15.20
TPSA194.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.72
LogP ≤ 515.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyloxy)-4-phenylpyrrolidine-1-carboxylate;methane;[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685215
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
tert-butyl (3S,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate
CID 159705834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate (CID 159705831) is tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate is C1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)O[C@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate?
The InChIKey is MYEROJYAECAIBS-IEBANGFUSA-N. The full InChI is InChI=1S/C25H27N3O3S.C20H19N3OS.C15H21NO3.C10H6N2S.C4H8O/c1-25(2,3)31-24(29)28-15-20(17-8-5-4-6-9-17)22(16-28)30-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-4-5-3-1/h4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,25);4-8,12-13,17H,9-10H2,1-3H3;1-6H;1-4H2/t20-,22-;17-,19-;12-,13-;;/m000../s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate?
tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate has a molecular weight of 1320.72 g/mol, XLogP of 15.20, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;5-isothiocyanatoisoquinoline;oxolane;O-[(3R,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamothioate is sourced from PubChem (CID 159705831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).