[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate

C31H43NO5S — CID 101497858

IUPAC[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate
SMILESCCCCCCCCCC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(=O)COCc1ccccc1
InChIInChI=1S/C31H43NO5S/c1-3-4-5-6-7-8-9-10-14-17-28-22-32(38(34,35)29-20-18-26(2)19-21-29)23-30(28)37-31(33)25-36-24-27-15-12-11-13-16-27/h11-13,15-21,30H,3-10,14,22-25H2,1-2H3/b28-17+/t30-/m0/s1
InChIKeyDQROGMPDKJDDHR-UAMLYEQYSA-N
MW541.75 g/mol
LogP6.59
Rot. Bonds16

About [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate

[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate (PubChem CID 101497858) has the molecular formula C31H43NO5S and a molecular weight of 541.75 g/mol. Its IUPAC name is [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate
PubChem CID101497858
Molecular FormulaC31H43NO5S
Molecular Weight541.75 g/mol
Exact Mass541.29
IUPAC Name[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate
SMILESCCCCCCCCCC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(=O)COCc1ccccc1
InChIInChI=1S/C31H43NO5S/c1-3-4-5-6-7-8-9-10-14-17-28-22-32(38(34,35)29-20-18-26(2)19-21-29)23-30(28)37-31(33)25-36-24-27-15-12-11-13-16-27/h11-13,15-21,30H,3-10,14,22-25H2,1-2H3/b28-17+/t30-/m0/s1
InChIKeyDQROGMPDKJDDHR-UAMLYEQYSA-N
XLogP6.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate?
The IUPAC name of [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate (CID 101497858) is [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate.
What is the SMILES notation for [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate?
The canonical SMILES for [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate is CCCCCCCCCC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(=O)COCc1ccccc1.
What is the InChIKey of [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate?
The InChIKey is DQROGMPDKJDDHR-UAMLYEQYSA-N. The full InChI is InChI=1S/C31H43NO5S/c1-3-4-5-6-7-8-9-10-14-17-28-22-32(38(34,35)29-20-18-26(2)19-21-29)23-30(28)37-31(33)25-36-24-27-15-12-11-13-16-27/h11-13,15-21,30H,3-10,14,22-25H2,1-2H3/b28-17+/t30-/m0/s1.
What are the key properties of [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate?
[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate has a molecular weight of 541.75 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E)-1-(4-methylphenyl)sulfonyl-4-undecylidenepyrrolidin-3-yl] 2-phenylmethoxyacetate is sourced from PubChem (CID 101497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).