[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

C16H23NO3S — CID 102055849

IUPAC[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESC=CCC[C@H]1C[C@H](CO)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-15-10-14(12-18)11-17(15)21(19,20)16-8-6-13(2)7-9-16/h3,6-9,14-15,18H,1,4-5,10-12H2,2H3/t14-,15-/m0/s1
InChIKeyJGWAFNHGFMEBCF-GJZGRUSLSA-N
MW309.43 g/mol
LogP2.33
Rot. Bonds6

About [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol

[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 102055849) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID102055849
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESC=CCC[C@H]1C[C@H](CO)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-15-10-14(12-18)11-17(15)21(19,20)16-8-6-13(2)7-9-16/h3,6-9,14-15,18H,1,4-5,10-12H2,2H3/t14-,15-/m0/s1
InChIKeyJGWAFNHGFMEBCF-GJZGRUSLSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134600463
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433
2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
CID 54763240

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 102055849) is [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is C=CCC[C@H]1C[C@H](CO)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is JGWAFNHGFMEBCF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-5-15-10-14(12-18)11-17(15)21(19,20)16-8-6-13(2)7-9-16/h3,6-9,14-15,18H,1,4-5,10-12H2,2H3/t14-,15-/m0/s1.
What are the key properties of [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 309.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 102055849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).