tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine

C26H38FN5O3S — CID 144701199

IUPACtert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N.CSN1CCN(c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C14H21N3O3.C12H17FN2S/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15;1-10-3-4-11(9-12(10)13)14-5-7-15(16-2)8-6-14/h9-11H,4-5,7-8H2,1-3H3,(H,16,18);3-4,9H,5-8H2,1-2H3/t9?,10-,11+;/m1./s1
InChIKeyFDNDADUPQSFQKF-LLRQXEEASA-N
MW519.69 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine

tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine (PubChem CID 144701199) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
PubChem CID144701199
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC Nametert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N.CSN1CCN(c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C14H21N3O3.C12H17FN2S/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15;1-10-3-4-11(9-12(10)13)14-5-7-15(16-2)8-6-14/h9-11H,4-5,7-8H2,1-3H3,(H,16,18);3-4,9H,5-8H2,1-2H3/t9?,10-,11+;/m1./s1
InChIKeyFDNDADUPQSFQKF-LLRQXEEASA-N
XLogP3.95
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
CID 144701088
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine
CID 144701060
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430826
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149045101
tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 135226732
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430508
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430558
tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170151984
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118699194
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine?
The IUPAC name of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine (CID 144701199) is tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine.
What is the SMILES notation for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine?
The canonical SMILES for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine is CC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N.CSN1CCN(c2ccc(C)c(F)c2)CC1.
What is the InChIKey of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine?
The InChIKey is FDNDADUPQSFQKF-LLRQXEEASA-N. The full InChI is InChI=1S/C14H21N3O3.C12H17FN2S/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15;1-10-3-4-11(9-12(10)13)14-5-7-15(16-2)8-6-14/h9-11H,4-5,7-8H2,1-3H3,(H,16,18);3-4,9H,5-8H2,1-2H3/t9?,10-,11+;/m1./s1.
What are the key properties of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine?
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine has a molecular weight of 519.69 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine is sourced from PubChem (CID 144701199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).