ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C25H30ClNO6S — CID 118220982

IUPACethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](Cc2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C25H30ClNO6S/c1-4-32-23(28)15-22-19(14-18-8-10-20(26)11-9-18)16-27(24(22)25(29)33-5-2)34(30,31)21-12-6-17(3)7-13-21/h6-13,19,22,24H,4-5,14-16H2,1-3H3/t19-,22+,24-/m0/s1
InChIKeyNTUIMKVDBYUXET-KWOQKUFVSA-N
MW508.04 g/mol
LogP4.01
Rot. Bonds9

About ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 118220982) has the molecular formula C25H30ClNO6S and a molecular weight of 508.04 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID118220982
Molecular FormulaC25H30ClNO6S
Molecular Weight508.04 g/mol
Exact Mass507.15
IUPAC Nameethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](Cc2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C25H30ClNO6S/c1-4-32-23(28)15-22-19(14-18-8-10-20(26)11-9-18)16-27(24(22)25(29)33-5-2)34(30,31)21-12-6-17(3)7-13-21/h6-13,19,22,24H,4-5,14-16H2,1-3H3/t19-,22+,24-/m0/s1
InChIKeyNTUIMKVDBYUXET-KWOQKUFVSA-N
XLogP4.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 118220982) is ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C[C@@H]1[C@@H](Cc2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NTUIMKVDBYUXET-KWOQKUFVSA-N. The full InChI is InChI=1S/C25H30ClNO6S/c1-4-32-23(28)15-22-19(14-18-8-10-20(26)11-9-18)16-27(24(22)25(29)33-5-2)34(30,31)21-12-6-17(3)7-13-21/h6-13,19,22,24H,4-5,14-16H2,1-3H3/t19-,22+,24-/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118220982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).