methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate

C17H23NO4S — CID 100922074

IUPACmethyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-16(18)15(11-8-13)17(19)22-2/h6-7,9-10,13,15-16H,3-5,8,11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyYFDUPWQBMJGYHB-KBMXLJTQSA-N
MW337.44 g/mol
LogP2.49
Rot. Bonds3

About methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate

methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 100922074) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID100922074
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-16(18)15(11-8-13)17(19)22-2/h6-7,9-10,13,15-16H,3-5,8,11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyYFDUPWQBMJGYHB-KBMXLJTQSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
(2-sulfanylidene-1-pyridinyl) (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 23650914
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate (CID 100922074) is methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate is COC(=O)[C@H]1CC[C@H]2CCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is YFDUPWQBMJGYHB-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-6-9-14(10-7-12)23(20,21)18-13-4-3-5-16(18)15(11-8-13)17(19)22-2/h6-7,9-10,13,15-16H,3-5,8,11H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate?
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 100922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).