tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

C21H27NO6S — CID 10550110

IUPACtert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-11,14,16-18H,1-6H3/t14-,16+,17-,18+/m0/s1
InChIKeyXLXIAGAUZPEPOS-XOYOTBSWSA-N
MW421.52 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (PubChem CID 10550110) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
PubChem CID10550110
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Nametert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-11,14,16-18H,1-6H3/t14-,16+,17-,18+/m0/s1
InChIKeyXLXIAGAUZPEPOS-XOYOTBSWSA-N
XLogP3.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-(ethoxycarbonyloxy)-2-(1-(4-tolylsulfinyl)cyclopropyl)-1-pyrrolidinecarboxylate
CID 20981865
Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
ethyl ECOTSPEC
CID 9576914
tert-butyl (5R,9S)-9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 142752511
tert-butyl (5S,9S)-9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 142752514
Tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 153326146
tert-butyl (1S,4S,5S,6R)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10547880
tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10600314
tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10645854
(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
CID 10646632
tert-butyl (1R,4S,5S,6S)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10718428
tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10718429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The IUPAC name of tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (CID 10550110) is tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is Cc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The InChIKey is XLXIAGAUZPEPOS-XOYOTBSWSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-11,14,16-18H,1-6H3/t14-,16+,17-,18+/m0/s1.
What are the key properties of tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is sourced from PubChem (CID 10550110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).