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

C71H77N9O9S — CID 158685215

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](OC(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O4.C25H27N3O3S.C20H19N3O2.CH4/c1-25(2,3)32-24(30)28-15-20(17-8-5-4-6-9-17)22(16-28)31-23(29)27-21-11-7-10-18-14-26-13-12-19(18)21;1-25(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;24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,24);1H4/t2*20-,22+;17-,19+;/m000./s1
InChIKeyIFQNVRGVLNUDCK-CRYJKEJXSA-N
MW1232.52 g/mol
LogP14.71
Rot. Bonds9

About 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

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 (PubChem CID 158685215) has the molecular formula C71H77N9O9S and a molecular weight of 1232.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158685215
Molecular FormulaC71H77N9O9S
Molecular Weight1232.52 g/mol
Exact Mass1231.56
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](OC(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H27N3O4.C25H27N3O3S.C20H19N3O2.CH4/c1-25(2,3)32-24(30)28-15-20(17-8-5-4-6-9-17)22(16-28)31-23(29)27-21-11-7-10-18-14-26-13-12-19(18)21;1-25(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;24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,24);1H4/t2*20-,22+;17-,19+;/m000./s1
InChIKeyIFQNVRGVLNUDCK-CRYJKEJXSA-N
XLogP14.71
TPSA207.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.52
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
CID 156839396
acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline
CID 157314262
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyloxy)-4-phenylpyrrolidine-1-carboxylate
CID 158685217
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 (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
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
CID 159705833
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
tert-butyl (3S,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate
CID 162470961
(3R,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790355
3-(Isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790356
(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1C[C@@H](OC(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](OC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.O=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IFQNVRGVLNUDCK-CRYJKEJXSA-N. The full InChI is InChI=1S/C25H27N3O4.C25H27N3O3S.C20H19N3O2.CH4/c1-25(2,3)32-24(30)28-15-20(17-8-5-4-6-9-17)22(16-28)31-23(29)27-21-11-7-10-18-14-26-13-12-19(18)21;1-25(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;24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14;/h4-14,20,22H,15-16H2,1-3H3,(H,27,29);4-14,20,22H,15-16H2,1-3H3,(H,27,32);1-11,17,19,22H,12-13H2,(H,23,24);1H4/t2*20-,22+;17-,19+;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 1232.52 g/mol, XLogP of 14.71, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158685215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).