methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate

C19H25NO6S — CID 11025670

IUPACmethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C19H25NO6S/c1-12(2)16-11-20(27(23,24)14-8-6-13(3)7-9-14)18(19(22)26-5)15(16)10-17(21)25-4/h6-9,15-16,18H,1,10-11H2,2-5H3/t15-,16+,18-/m0/s1
InChIKeyMHHJSJLJMSGRFL-JZXOWHBKSA-N
MW395.48 g/mol
LogP1.91
Rot. Bonds6

About methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate

methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate (PubChem CID 11025670) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
PubChem CID11025670
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namemethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C19H25NO6S/c1-12(2)16-11-20(27(23,24)14-8-6-13(3)7-9-14)18(19(22)26-5)15(16)10-17(21)25-4/h6-9,15-16,18H,1,10-11H2,2-5H3/t15-,16+,18-/m0/s1
InChIKeyMHHJSJLJMSGRFL-JZXOWHBKSA-N
XLogP1.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-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

methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
Methyl 2-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 17388170
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135039084
N-tosyl-(s)-proline monohydrate
CID 69463844
methyl (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylselanylpyrrolidine-2-carboxylate
CID 391519
ethyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 18714245
ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 57174490

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate (CID 11025670) is methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate is C=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The InChIKey is MHHJSJLJMSGRFL-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-12(2)16-11-20(27(23,24)14-8-6-13(3)7-9-14)18(19(22)26-5)15(16)10-17(21)25-4/h6-9,15-16,18H,1,10-11H2,2-5H3/t15-,16+,18-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11025670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).