ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate

C17H23NO5S — CID 46946502

IUPACethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H23NO5S/c1-5-23-17(20)14-10-15(11(2)3)18(16(14)19)24(21,22)13-8-6-12(4)7-9-13/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-/m0/s1
InChIKeyYTHQHIARQDXAMC-LOACHALJSA-N
MW353.44 g/mol
LogP2.12
Rot. Bonds5

About ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate

ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 46946502) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID46946502
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H23NO5S/c1-5-23-17(20)14-10-15(11(2)3)18(16(14)19)24(21,22)13-8-6-12(4)7-9-13/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-/m0/s1
InChIKeyYTHQHIARQDXAMC-LOACHALJSA-N
XLogP2.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate 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

Ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate
CID 651998
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate
CID 25034443
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate (CID 46946502) is ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)C1C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is YTHQHIARQDXAMC-LOACHALJSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-5-23-17(20)14-10-15(11(2)3)18(16(14)19)24(21,22)13-8-6-12(4)7-9-13/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-/m0/s1.
What are the key properties of ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 46946502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).