methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate

C20H21NO5S — CID 45101990

IUPACmethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-13(22)16-17(14-9-5-3-6-10-14)21-18(20(23)26-2)19(16)27(24,25)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyBGWAWLYRVAOKLH-MKXGPGLRSA-N
MW387.46 g/mol
LogP1.92
Rot. Bonds5

About methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 45101990) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID45101990
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-13(22)16-17(14-9-5-3-6-10-14)21-18(20(23)26-2)19(16)27(24,25)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyBGWAWLYRVAOKLH-MKXGPGLRSA-N
XLogP1.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (CID 45101990) is methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is BGWAWLYRVAOKLH-MKXGPGLRSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13(22)16-17(14-9-5-3-6-10-14)21-18(20(23)26-2)19(16)27(24,25)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 45101990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).