tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride

C72H89ClF4N14O15 — CID 159610643

IUPACtert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(/N)CC
InChIInChI=1S/C25H16FN3O6.C13H19N3O2.C12H20N2O3.C10H10F3N3O.C9H15NO3.C3H8N2.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-2-8-14-3-6-4-16(5-7(6)15-8)9(17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-3(4)5;/h1-16H;6H,5,7-8H2,1-4H3;6H,7-8H2,1-5H3;3H,2,4-5H2,1H3;4-6H2,1-3H3;2H2,1H3,(H3,4,5);1H/b;;9-6-;;;;
InChIKeyBDXHXBFGBNISEP-VDRXKCATSA-N
MW1502.03 g/mol
LogP12.94
Rot. Bonds9

About tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride

tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride (PubChem CID 159610643) has the molecular formula C72H89ClF4N14O15 and a molecular weight of 1502.03 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
PubChem CID159610643
Molecular FormulaC72H89ClF4N14O15
Molecular Weight1502.03 g/mol
Exact Mass1500.63
IUPAC Nametert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(/N)CC
InChIInChI=1S/C25H16FN3O6.C13H19N3O2.C12H20N2O3.C10H10F3N3O.C9H15NO3.C3H8N2.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-2-8-14-3-6-4-16(5-7(6)15-8)9(17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-3(4)5;/h1-16H;6H,5,7-8H2,1-4H3;6H,7-8H2,1-5H3;3H,2,4-5H2,1H3;4-6H2,1-3H3;2H2,1H3,(H3,4,5);1H/b;;9-6-;;;;
InChIKeyBDXHXBFGBNISEP-VDRXKCATSA-N
XLogP12.94
TPSA359.61 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.03
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride with MolForge

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Related Compounds

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride
CID 158209841
2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate
CID 159462047
2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;methane;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate
CID 160920042
2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate
CID 161401111
1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate
CID 167548335
tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate
CID 167575243
tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
CID 167568780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?
The IUPAC name of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride (CID 159610643) is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride.
What is the SMILES notation for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?
The canonical SMILES for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)C1.CCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(/N)CC.
What is the InChIKey of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?
The InChIKey is BDXHXBFGBNISEP-VDRXKCATSA-N. The full InChI is InChI=1S/C25H16FN3O6.C13H19N3O2.C12H20N2O3.C10H10F3N3O.C9H15NO3.C3H8N2.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-2-8-14-3-6-4-16(5-7(6)15-8)9(17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-3(4)5;/h1-16H;6H,5,7-8H2,1-4H3;6H,7-8H2,1-5H3;3H,2,4-5H2,1H3;4-6H2,1-3H3;2H2,1H3,(H3,4,5);1H/b;;9-6-;;;;.
What are the key properties of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?
tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride has a molecular weight of 1502.03 g/mol, XLogP of 12.94, 9 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride is sourced from PubChem (CID 159610643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).