methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H20ClNO6S — CID 44569011

IUPACmethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO6S/c1-13-3-9-17(10-4-13)29(25,26)22-12-16(11-18(22)20(24)27-2)28-19(23)14-5-7-15(21)8-6-14/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyORJLDRHITJOHCX-AEFFLSMTSA-N
MW437.90 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 44569011) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID44569011
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Namemethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO6S/c1-13-3-9-17(10-4-13)29(25,26)22-12-16(11-18(22)20(24)27-2)28-19(23)14-5-7-15(21)8-6-14/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyORJLDRHITJOHCX-AEFFLSMTSA-N
XLogP2.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 44569011) is methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ORJLDRHITJOHCX-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c1-13-3-9-17(10-4-13)29(25,26)22-12-16(11-18(22)20(24)27-2)28-19(23)14-5-7-15(21)8-6-14/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 437.90 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44569011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).