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

C20H20ClNO5S — CID 45102045

IUPACmethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H](C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20ClNO5S/c1-12(23)16-17(13-8-10-14(21)11-9-13)22-18(20(24)27-2)19(16)28(25,26)15-6-4-3-5-7-15/h3-11,16-19,22H,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyQKIOBJVATQUREL-MKXGPGLRSA-N
MW421.90 g/mol
LogP2.57
Rot. Bonds5

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

methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate (PubChem CID 45102045) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate
PubChem CID45102045
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Namemethyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H](C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20ClNO5S/c1-12(23)16-17(13-8-10-14(21)11-9-13)22-18(20(24)27-2)19(16)28(25,26)15-6-4-3-5-7-15/h3-11,16-19,22H,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyQKIOBJVATQUREL-MKXGPGLRSA-N
XLogP2.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.57
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-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate (CID 45102045) is methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[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-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is QKIOBJVATQUREL-MKXGPGLRSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-12(23)16-17(13-8-10-14(21)11-9-13)22-18(20(24)27-2)19(16)28(25,26)15-6-4-3-5-7-15/h3-11,16-19,22H,1-2H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 2.57, 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-(4-chlorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45102045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).