methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

C16H17NO5S — CID 11823867

IUPACmethyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC(=O)C=C2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO5S/c1-10-3-5-13(6-4-10)23(20,21)17-14-9-12(18)7-11(14)8-15(17)16(19)22-2/h3-6,9,11,15H,7-8H2,1-2H3/t11-,15-/m0/s1
InChIKeyPZNGFNWHZMMRJF-NHYWBVRUSA-N
MW335.38 g/mol
LogP1.40
Rot. Bonds3

About methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 11823867) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID11823867
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namemethyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC(=O)C=C2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO5S/c1-10-3-5-13(6-4-10)23(20,21)17-14-9-12(18)7-11(14)8-15(17)16(19)22-2/h3-6,9,11,15H,7-8H2,1-2H3/t11-,15-/m0/s1
InChIKeyPZNGFNWHZMMRJF-NHYWBVRUSA-N
XLogP1.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (CID 11823867) is methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CC(=O)C=C2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is PZNGFNWHZMMRJF-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-10-3-5-13(6-4-10)23(20,21)17-14-9-12(18)7-11(14)8-15(17)16(19)22-2/h3-6,9,11,15H,7-8H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 11823867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).