tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate

C21H29NO5S — CID 58894166

IUPACtert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@@H]3N(C(=O)OC(C)(C)C)[C@H]4CCC43C2)cc1
InChIInChI=1S/C21H29NO5S/c1-14-5-7-16(8-6-14)28(24,25)26-13-15-11-18-21(12-15)10-9-17(21)22(18)19(23)27-20(2,3)4/h5-8,15,17-18H,9-13H2,1-4H3/t15?,17-,18-,21?/m0/s1
InChIKeyXZWWSBGIHZANOJ-JJQSQXROSA-N
MW407.53 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate

tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate (PubChem CID 58894166) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
PubChem CID58894166
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Nametert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@@H]3N(C(=O)OC(C)(C)C)[C@H]4CCC43C2)cc1
InChIInChI=1S/C21H29NO5S/c1-14-5-7-16(8-6-14)28(24,25)26-13-15-11-18-21(12-15)10-9-17(21)22(18)19(23)27-20(2,3)4/h5-8,15,17-18H,9-13H2,1-4H3/t15?,17-,18-,21?/m0/s1
InChIKeyXZWWSBGIHZANOJ-JJQSQXROSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?
The IUPAC name of tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate (CID 58894166) is tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?
The canonical SMILES for tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate is Cc1ccc(S(=O)(=O)OCC2C[C@@H]3N(C(=O)OC(C)(C)C)[C@H]4CCC43C2)cc1.
What is the InChIKey of tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?
The InChIKey is XZWWSBGIHZANOJ-JJQSQXROSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-14-5-7-16(8-6-14)28(24,25)26-13-15-11-18-21(12-15)10-9-17(21)22(18)19(23)27-20(2,3)4/h5-8,15,17-18H,9-13H2,1-4H3/t15?,17-,18-,21?/m0/s1.
What are the key properties of tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?
tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate has a molecular weight of 407.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate is sourced from PubChem (CID 58894166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).