[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C25H29NO6S — CID 139181323

IUPAC[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)CC[C@@H](/C=C/c1ccccc1)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO6S/c1-19-10-15-22(16-11-19)33(29,30)26-18-6-9-23(26)25(28)32-21(14-17-24(27)31-2)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,21,23H,6,9,14,17-18H2,1-2H3/b13-12+/t21-,23+/m1/s1
InChIKeyQVCPUMQNXJFPFG-YZYJIWTQSA-N
MW471.58 g/mol
LogP3.73
Rot. Bonds9

About [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 139181323) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID139181323
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)CC[C@@H](/C=C/c1ccccc1)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO6S/c1-19-10-15-22(16-11-19)33(29,30)26-18-6-9-23(26)25(28)32-21(14-17-24(27)31-2)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,21,23H,6,9,14,17-18H2,1-2H3/b13-12+/t21-,23+/m1/s1
InChIKeyQVCPUMQNXJFPFG-YZYJIWTQSA-N
XLogP3.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 139181323) is [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)CC[C@@H](/C=C/c1ccccc1)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QVCPUMQNXJFPFG-YZYJIWTQSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-19-10-15-22(16-11-19)33(29,30)26-18-6-9-23(26)25(28)32-21(14-17-24(27)31-2)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,21,23H,6,9,14,17-18H2,1-2H3/b13-12+/t21-,23+/m1/s1.
What are the key properties of [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139181323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).