tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine

C28H35FN4O3S — CID 144701060

IUPACtert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine
SMILESCC1CC2CC1C(C(=O)NCC#N)N2C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(SN)cc2)cc1F
InChIInChI=1S/C15H23N3O3.C13H12FNS/c1-9-7-10-8-11(9)12(13(19)17-6-5-16)18(10)14(20)21-15(2,3)4;1-9-2-3-11(8-13(9)14)10-4-6-12(16-15)7-5-10/h9-12H,6-8H2,1-4H3,(H,17,19);2-8H,15H2,1H3
InChIKeyRPADUKTVNWIEQT-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine

tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine (PubChem CID 144701060) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine
PubChem CID144701060
Molecular FormulaC28H35FN4O3S
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Nametert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine
SMILESCC1CC2CC1C(C(=O)NCC#N)N2C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(SN)cc2)cc1F
InChIInChI=1S/C15H23N3O3.C13H12FNS/c1-9-7-10-8-11(9)12(13(19)17-6-5-16)18(10)14(20)21-15(2,3)4;1-9-2-3-11(8-13(9)14)10-4-6-12(16-15)7-5-10/h9-12H,6-8H2,1-4H3,(H,17,19);2-8H,15H2,1H3
InChIKeyRPADUKTVNWIEQT-UHFFFAOYSA-N
XLogP5.43
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
CID 144701199
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-sulfamoylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 130252651
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 138700488
tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328144
tert-butyl 3-[[1-cyano-3-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]propyl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 123756104
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine?
The IUPAC name of tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine (CID 144701060) is tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine.
What is the SMILES notation for tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine?
The canonical SMILES for tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine is CC1CC2CC1C(C(=O)NCC#N)N2C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(SN)cc2)cc1F.
What is the InChIKey of tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine?
The InChIKey is RPADUKTVNWIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C13H12FNS/c1-9-7-10-8-11(9)12(13(19)17-6-5-16)18(10)14(20)21-15(2,3)4;1-9-2-3-11(8-13(9)14)10-4-6-12(16-15)7-5-10/h9-12H,6-8H2,1-4H3,(H,17,19);2-8H,15H2,1H3.
What are the key properties of tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine?
tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine has a molecular weight of 526.68 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 144701060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).