(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one

C14H19NO3S — CID 164781890

IUPAC(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one
SMILESC[C@]1(O)C[C@@H](SCCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(18)9-12(19-8-7-16)13(17)15(14)10-11-5-3-2-4-6-11/h2-6,12,16,18H,7-10H2,1H3/t12-,14+/m1/s1
InChIKeyDWABWHKMUURKNC-OCCSQVGLSA-N
MW281.38 g/mol
LogP1.22
Rot. Bonds5

About (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one

(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one (PubChem CID 164781890) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one
PubChem CID164781890
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one
SMILESC[C@]1(O)C[C@@H](SCCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(18)9-12(19-8-7-16)13(17)15(14)10-11-5-3-2-4-6-11/h2-6,12,16,18H,7-10H2,1H3/t12-,14+/m1/s1
InChIKeyDWABWHKMUURKNC-OCCSQVGLSA-N
XLogP1.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one
CID 154691403
1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one
CID 165078049
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
CID 146176601
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 159859403
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(6R)-1-benzyl-6-hydroxy-3,4,4,6-tetramethyl-1,3-diazinane-2-thione
CID 39354593
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10761399
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
1-benzyl-6,6-dimethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64873607
1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
CID 10041714

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one (CID 164781890) is (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one is C[C@]1(O)C[C@@H](SCCO)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one?
The InChIKey is DWABWHKMUURKNC-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(18)9-12(19-8-7-16)13(17)15(14)10-11-5-3-2-4-6-11/h2-6,12,16,18H,7-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one?
(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one has a molecular weight of 281.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 164781890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).