tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one

C163H215ClN22O22S2 — CID 159289163

IUPACtert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one
SMILESCC(C)C(=O)C1COc2ccccc2C1.CC(C)C(=O)CC1CCS(=O)(=O)C1.CC(C)C(=O)CCc1cc(Cl)no1.CC(C)C(=O)CCc1cn2cccnc2n1.CC(C)C(=O)CCc1cncnc1.CC(C)C(=O)CN1N=C(c2ccccc2)CCC1=O.CC(C)C(=O)Cn1cc(-c2ccccn2)nn1.CC(C)C(=O)Cn1cnnn1.CC(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)C(C)C)c2c1.Cc1nn(CC(=O)C(C)C)c2c1CCCC2.Cc1oc(-c2ccccc2)nc1CC(=O)C(C)C.Cc1sc(-c2ccccc2)nc1CC(=O)C(C)C
InChIInChI=1S/C19H27NO3.C15H18N2O2.C15H19NO2.C15H17NO2.C15H17NOS.C13H20N2O.C13H16O2.C12H14N4O.C12H15N3O.C10H14N2O.C9H12ClNO2.C9H16O3S.C6H10N4O/c1-13(2)17(21)16-12-20(18(22)23-19(3,4)5)11-15(16)14-9-7-6-8-10-14;1-11(2)14(18)10-17-15(19)9-8-13(16-17)12-6-4-3-5-7-12;1-9(2)15(17)8-12-10(3)16-14-6-5-11(18-4)7-13(12)14;2*1-10(2)14(17)9-13-11(3)18-15(16-13)12-7-5-4-6-8-12;1-9(2)13(16)8-15-12-7-5-4-6-11(12)10(3)14-15;1-9(2)13(14)11-7-10-5-3-4-6-12(10)15-8-11;1-9(2)12(17)8-16-7-11(14-15-16)10-5-3-4-6-13-10;1-9(2)11(16)5-4-10-8-15-7-3-6-13-12(15)14-10;1-8(2)10(13)4-3-9-5-11-7-12-6-9;1-6(2)8(12)4-3-7-5-9(10)11-13-7;1-7(2)9(10)5-8-3-4-13(11,12)6-8;1-5(2)6(11)3-10-4-7-8-9-10/h6-10,13,15-16H,11-12H2,1-5H3;3-7,11H,8-10H2,1-2H3;5-7,9,16H,8H2,1-4H3;2*4-8,10H,9H2,1-3H3;9H,4-8H2,1-3H3;3-6,9,11H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;3,6-9H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;4-5H,3H2,1-2H3/t15-,16+;;;;;;;;;;;;/m1............/s1
InChIKeyKZWUFBNVMLUJIT-YYIBRXAUSA-N
MW2934.23 g/mol
LogP29.92
Rot. Bonds46

About tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one

tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one (PubChem CID 159289163) has the molecular formula C163H215ClN22O22S2 and a molecular weight of 2934.23 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one
PubChem CID159289163
Molecular FormulaC163H215ClN22O22S2
Molecular Weight2934.23 g/mol
Exact Mass2931.55
IUPAC Nametert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one
SMILESCC(C)C(=O)C1COc2ccccc2C1.CC(C)C(=O)CC1CCS(=O)(=O)C1.CC(C)C(=O)CCc1cc(Cl)no1.CC(C)C(=O)CCc1cn2cccnc2n1.CC(C)C(=O)CCc1cncnc1.CC(C)C(=O)CN1N=C(c2ccccc2)CCC1=O.CC(C)C(=O)Cn1cc(-c2ccccn2)nn1.CC(C)C(=O)Cn1cnnn1.CC(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)C(C)C)c2c1.Cc1nn(CC(=O)C(C)C)c2c1CCCC2.Cc1oc(-c2ccccc2)nc1CC(=O)C(C)C.Cc1sc(-c2ccccc2)nc1CC(=O)C(C)C
InChIInChI=1S/C19H27NO3.C15H18N2O2.C15H19NO2.C15H17NO2.C15H17NOS.C13H20N2O.C13H16O2.C12H14N4O.C12H15N3O.C10H14N2O.C9H12ClNO2.C9H16O3S.C6H10N4O/c1-13(2)17(21)16-12-20(18(22)23-19(3,4)5)11-15(16)14-9-7-6-8-10-14;1-11(2)14(18)10-17-15(19)9-8-13(16-17)12-6-4-3-5-7-12;1-9(2)15(17)8-12-10(3)16-14-6-5-11(18-4)7-13(12)14;2*1-10(2)14(17)9-13-11(3)18-15(16-13)12-7-5-4-6-8-12;1-9(2)13(16)8-15-12-7-5-4-6-11(12)10(3)14-15;1-9(2)13(14)11-7-10-5-3-4-6-12(10)15-8-11;1-9(2)12(17)8-16-7-11(14-15-16)10-5-3-4-6-13-10;1-9(2)11(16)5-4-10-8-15-7-3-6-13-12(15)14-10;1-8(2)10(13)4-3-9-5-11-7-12-6-9;1-6(2)8(12)4-3-7-5-9(10)11-13-7;1-7(2)9(10)5-8-3-4-13(11,12)6-8;1-5(2)6(11)3-10-4-7-8-9-10/h6-10,13,15-16H,11-12H2,1-5H3;3-7,11H,8-10H2,1-2H3;5-7,9,16H,8H2,1-4H3;2*4-8,10H,9H2,1-3H3;9H,4-8H2,1-3H3;3-6,9,11H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;3,6-9H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;4-5H,3H2,1-2H3/t15-,16+;;;;;;;;;;;;/m1............/s1
InChIKeyKZWUFBNVMLUJIT-YYIBRXAUSA-N
XLogP29.92
TPSA578.45 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds46
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002934.23
LogP ≤ 529.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;methane;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one
CID 158313228
1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 158749113
1-benzofuran;chloromethane;dibenzofuran;3,5-dimethyl-1,2-oxazole;ethane;furan;1H-imidazole;bis(1H-indole);1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;quinoline;2H-tetrazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 161989623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one?
The IUPAC name of tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one (CID 159289163) is tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one.
What is the SMILES notation for tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one?
The canonical SMILES for tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one is CC(C)C(=O)C1COc2ccccc2C1.CC(C)C(=O)CC1CCS(=O)(=O)C1.CC(C)C(=O)CCc1cc(Cl)no1.CC(C)C(=O)CCc1cn2cccnc2n1.CC(C)C(=O)CCc1cncnc1.CC(C)C(=O)CN1N=C(c2ccccc2)CCC1=O.CC(C)C(=O)Cn1cc(-c2ccccn2)nn1.CC(C)C(=O)Cn1cnnn1.CC(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)C(C)C)c2c1.Cc1nn(CC(=O)C(C)C)c2c1CCCC2.Cc1oc(-c2ccccc2)nc1CC(=O)C(C)C.Cc1sc(-c2ccccc2)nc1CC(=O)C(C)C.
What is the InChIKey of tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one?
The InChIKey is KZWUFBNVMLUJIT-YYIBRXAUSA-N. The full InChI is InChI=1S/C19H27NO3.C15H18N2O2.C15H19NO2.C15H17NO2.C15H17NOS.C13H20N2O.C13H16O2.C12H14N4O.C12H15N3O.C10H14N2O.C9H12ClNO2.C9H16O3S.C6H10N4O/c1-13(2)17(21)16-12-20(18(22)23-19(3,4)5)11-15(16)14-9-7-6-8-10-14;1-11(2)14(18)10-17-15(19)9-8-13(16-17)12-6-4-3-5-7-12;1-9(2)15(17)8-12-10(3)16-14-6-5-11(18-4)7-13(12)14;2*1-10(2)14(17)9-13-11(3)18-15(16-13)12-7-5-4-6-8-12;1-9(2)13(16)8-15-12-7-5-4-6-11(12)10(3)14-15;1-9(2)13(14)11-7-10-5-3-4-6-12(10)15-8-11;1-9(2)12(17)8-16-7-11(14-15-16)10-5-3-4-6-13-10;1-9(2)11(16)5-4-10-8-15-7-3-6-13-12(15)14-10;1-8(2)10(13)4-3-9-5-11-7-12-6-9;1-6(2)8(12)4-3-7-5-9(10)11-13-7;1-7(2)9(10)5-8-3-4-13(11,12)6-8;1-5(2)6(11)3-10-4-7-8-9-10/h6-10,13,15-16H,11-12H2,1-5H3;3-7,11H,8-10H2,1-2H3;5-7,9,16H,8H2,1-4H3;2*4-8,10H,9H2,1-3H3;9H,4-8H2,1-3H3;3-6,9,11H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;3,6-9H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;7-8H,3-6H2,1-2H3;4-5H,3H2,1-2H3/t15-,16+;;;;;;;;;;;;/m1............/s1.
What are the key properties of tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one?
tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one has a molecular weight of 2934.23 g/mol, XLogP of 29.92, 46 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(2-methylpropanoyl)-4-phenylpyrrolidine-1-carboxylate;1-(3-chloro-1,2-oxazol-5-yl)-4-methylpentan-3-one;1-(3,4-dihydro-2H-chromen-3-yl)-2-methylpropan-1-one;1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-one;1-imidazo[1,2-a]pyrimidin-2-yl-4-methylpentan-3-one;1-(5-methoxy-2-methyl-1H-indol-3-yl)-3-methylbutan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butan-2-one;3-methyl-1-(5-methyl-2-phenyl-1,3-thiazol-4-yl)butan-2-one;3-methyl-1-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)butan-2-one;2-(3-methyl-2-oxobutyl)-6-phenyl-4,5-dihydropyridazin-3-one;3-methyl-1-(4-pyridin-2-yltriazol-1-yl)butan-2-one;4-methyl-1-pyrimidin-5-ylpentan-3-one;3-methyl-1-(tetrazol-1-yl)butan-2-one is sourced from PubChem (CID 159289163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).