tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate

C22H30N2O5S — CID 11259086

IUPACtert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1
InChIInChI=1S/C22H30N2O5S/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/h5-8,16,19H,9-14H2,1-4H3/t16-,19-,22-/m0/s1
InChIKeyQQBDCAGTBQWZON-BPXKWBHBSA-N
MW434.56 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate

tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate (PubChem CID 11259086) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
PubChem CID11259086
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Nametert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1
InChIInChI=1S/C22H30N2O5S/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/h5-8,16,19H,9-14H2,1-4H3/t16-,19-,22-/m0/s1
InChIKeyQQBDCAGTBQWZON-BPXKWBHBSA-N
XLogP2.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590424
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590572
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-propylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66591115
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
CID 134955033
(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
CID 102478668
(3aR,4R,6aR)-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]pyrrole-2,6-dione
CID 399222
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
(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one
CID 11363811
tert-butyl (1R,5R,8R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11464686
rel-(3aR,7aS)-5-[(4-tert-butylphenyl)sulfonyl]-1-methyloctahydro-2H-pyrrolo[3,2-c]pyridin-2-one
CID 176506994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate?
The IUPAC name of tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate (CID 11259086) is tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(C(=O)OC(C)(C)C)CC[C@]34C2)cc1.
What is the InChIKey of tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate?
The InChIKey is QQBDCAGTBQWZON-BPXKWBHBSA-N. The full InChI is InChI=1S/C22H30N2O5S/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/h5-8,16,19H,9-14H2,1-4H3/t16-,19-,22-/m0/s1.
What are the key properties of tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate?
tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 2.97, 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,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate is sourced from PubChem (CID 11259086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).