2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol

C18H27NO2S — CID 44825442

IUPAC2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol
SMILESC[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1
InChIInChI=1S/C18H27NO2S/c1-14-13-19(22(21)18(2,3)4)17(10-11-20)16(14)12-15-8-6-5-7-9-15/h5-9,12,14,17,20H,10-11,13H2,1-4H3/b16-12-/t14-,17-,22?/m0/s1
InChIKeyUDSDLWCITKWWHE-QMJUOXRMSA-N
MW321.49 g/mol
LogP3.23
Rot. Bonds4

About 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol

2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol (PubChem CID 44825442) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol
PubChem CID44825442
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol
SMILESC[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1
InChIInChI=1S/C18H27NO2S/c1-14-13-19(22(21)18(2,3)4)17(10-11-20)16(14)12-15-8-6-5-7-9-15/h5-9,12,14,17,20H,10-11,13H2,1-4H3/b16-12-/t14-,17-,22?/m0/s1
InChIKeyUDSDLWCITKWWHE-QMJUOXRMSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol (CID 44825442) is 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol is C[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1.
What is the InChIKey of 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol?
The InChIKey is UDSDLWCITKWWHE-QMJUOXRMSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-14-13-19(22(21)18(2,3)4)17(10-11-20)16(14)12-15-8-6-5-7-9-15/h5-9,12,14,17,20H,10-11,13H2,1-4H3/b16-12-/t14-,17-,22?/m0/s1.
What are the key properties of 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol?
2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol has a molecular weight of 321.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3Z,4R)-3-benzylidene-1-tert-butylsulfinyl-4-methylpyrrolidin-2-yl]ethanol is sourced from PubChem (CID 44825442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).