methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate

C14H17NO5S — CID 115971436

IUPACmethyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-8,12-13,16H,9-10H2,1H3/b8-7+
InChIKeyZUBXNPGTXVVKJK-BQYQJAHWSA-N
MW311.36 g/mol
LogP0.60
Rot. Bonds4

About methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 115971436) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID115971436
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H17NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-8,12-13,16H,9-10H2,1H3/b8-7+
InChIKeyZUBXNPGTXVVKJK-BQYQJAHWSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate (CID 115971436) is methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZUBXNPGTXVVKJK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-8,12-13,16H,9-10H2,1H3/b8-7+.
What are the key properties of methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 115971436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).