tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate

C22H28N2O5S — CID 11201308

IUPACtert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC3=CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-15-5-7-17(8-6-15)30(27,28)23-11-9-16-13-18(25)19-22(16,14-23)10-12-24(19)20(26)29-21(2,3)4/h5-8,13,19H,9-12,14H2,1-4H3/t19-,22-/m0/s1
InChIKeyOXCHJQADTKPJEH-UGKGYDQZSA-N
MW432.54 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate

tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate (PubChem CID 11201308) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate
PubChem CID11201308
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nametert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC3=CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-15-5-7-17(8-6-15)30(27,28)23-11-9-16-13-18(25)19-22(16,14-23)10-12-24(19)20(26)29-21(2,3)4/h5-8,13,19H,9-12,14H2,1-4H3/t19-,22-/m0/s1
InChIKeyOXCHJQADTKPJEH-UGKGYDQZSA-N
XLogP2.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 16248402
(S)-2-sec-Butyl-3-oxo-4-(toluene-4-sulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 44350497
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 135013488
Tert-butyl 9-(benzenesulfonyl)-1,6-dioxo-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 11429719
Tert-butyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperidine-1-carboxylate
CID 54403218
Tert-butyl 5-(4-acetylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 176280250
Tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 4795705
1-(2-{1-[(4-Methylphenyl)sulfonyl]piperidin-2-yl}-2-oxoethyl)pyrrolidine-2,5-dione
CID 4909654
1-[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7631782
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7631784
tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11259086
tert-butyl (1R,5R,8R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11464686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate (CID 11201308) is tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC3=CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1.
What is the InChIKey of tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate?
The InChIKey is OXCHJQADTKPJEH-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15-5-7-17(8-6-15)30(27,28)23-11-9-16-13-18(25)19-22(16,14-23)10-12-24(19)20(26)29-21(2,3)4/h5-8,13,19H,9-12,14H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate?
tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodec-7-ene-4-carboxylate is sourced from PubChem (CID 11201308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).