[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C15H19NO4S — CID 170902092

IUPAC[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@]1(COS(=O)(=O)c2ccc(C)cc2)CCC(=O)N1
InChIInChI=1S/C15H19NO4S/c1-3-9-15(10-8-14(17)16-15)11-20-21(18,19)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17)/t15-/m1/s1
InChIKeyOBWFMDOCWIEWJU-OAHLLOKOSA-N
MW309.39 g/mol
LogP1.93
Rot. Bonds6

About [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 170902092) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID170902092
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@]1(COS(=O)(=O)c2ccc(C)cc2)CCC(=O)N1
InChIInChI=1S/C15H19NO4S/c1-3-9-15(10-8-14(17)16-15)11-20-21(18,19)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17)/t15-/m1/s1
InChIKeyOBWFMDOCWIEWJU-OAHLLOKOSA-N
XLogP1.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
CID 159485070
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 170902092) is [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is C=CC[C@]1(COS(=O)(=O)c2ccc(C)cc2)CCC(=O)N1.
What is the InChIKey of [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OBWFMDOCWIEWJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-9-15(10-8-14(17)16-15)11-20-21(18,19)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17)/t15-/m1/s1.
What are the key properties of [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170902092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).