(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C18H19NO2S — CID 87950544

IUPAC(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESC[C@H]1[C@H](S)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-17(22)11-18(20)19(13)12-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,13,17,22H,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyNEHLHFZBNMOZIE-SUMWQHHRSA-N
MW313.42 g/mol
LogP3.90
Rot. Bonds4

About (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 87950544) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID87950544
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESC[C@H]1[C@H](S)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-17(22)11-18(20)19(13)12-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,13,17,22H,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyNEHLHFZBNMOZIE-SUMWQHHRSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
CID 86587725
[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
CID 87950646
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
CID 22293053
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
3-(2-oxopropyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 22292880
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
3-[(4-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125222
tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate
CID 87950995

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 87950544) is (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is C[C@H]1[C@H](S)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is NEHLHFZBNMOZIE-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-17(22)11-18(20)19(13)12-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,13,17,22H,11-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 87950544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).