O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate

C14H17NO2S — CID 141135811

IUPACO-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate
SMILESCOC(=S)[C@@H]1C[C@H](c2ccccc2)CN1C(C)=O
InChIInChI=1S/C14H17NO2S/c1-10(16)15-9-12(8-13(15)14(18)17-2)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyJIASFPJROFUDFG-STQMWFEESA-N
MW263.36 g/mol
LogP2.36
Rot. Bonds2

About O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate

O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate (PubChem CID 141135811) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate
PubChem CID141135811
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameO-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate
SMILESCOC(=S)[C@@H]1C[C@H](c2ccccc2)CN1C(C)=O
InChIInChI=1S/C14H17NO2S/c1-10(16)15-9-12(8-13(15)14(18)17-2)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyJIASFPJROFUDFG-STQMWFEESA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate?
The IUPAC name of O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate (CID 141135811) is O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate.
What is the SMILES notation for O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate?
The canonical SMILES for O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate is COC(=S)[C@@H]1C[C@H](c2ccccc2)CN1C(C)=O.
What is the InChIKey of O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate?
The InChIKey is JIASFPJROFUDFG-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(16)15-9-12(8-13(15)14(18)17-2)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate?
O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate has a molecular weight of 263.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl (2S,4R)-1-acetyl-4-phenylpyrrolidine-2-carbothioate is sourced from PubChem (CID 141135811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).