methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate

C16H19ClO5S — CID 134820880

IUPACmethyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate
SMILESCOC(=O)[C@H](CC1CCC(=O)C1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H19ClO5S/c1-22-16(19)13(8-10-3-5-12(18)7-10)11-4-6-15(14(17)9-11)23(2,20)21/h4,6,9-10,13H,3,5,7-8H2,1-2H3/t10?,13-/m1/s1
InChIKeyLGWIDNCCGFCSBG-JLOHTSLTSA-N
MW358.84 g/mol
LogP2.76
Rot. Bonds5

About methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate

methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate (PubChem CID 134820880) has the molecular formula C16H19ClO5S and a molecular weight of 358.84 g/mol. Its IUPAC name is methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate
PubChem CID134820880
Molecular FormulaC16H19ClO5S
Molecular Weight358.84 g/mol
Exact Mass358.06
IUPAC Namemethyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate
SMILESCOC(=O)[C@H](CC1CCC(=O)C1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H19ClO5S/c1-22-16(19)13(8-10-3-5-12(18)7-10)11-4-6-15(14(17)9-11)23(2,20)21/h4,6,9-10,13H,3,5,7-8H2,1-2H3/t10?,13-/m1/s1
InChIKeyLGWIDNCCGFCSBG-JLOHTSLTSA-N
XLogP2.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate?
The IUPAC name of methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate (CID 134820880) is methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate?
The canonical SMILES for methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate is COC(=O)[C@H](CC1CCC(=O)C1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate?
The InChIKey is LGWIDNCCGFCSBG-JLOHTSLTSA-N. The full InChI is InChI=1S/C16H19ClO5S/c1-22-16(19)13(8-10-3-5-12(18)7-10)11-4-6-15(14(17)9-11)23(2,20)21/h4,6,9-10,13H,3,5,7-8H2,1-2H3/t10?,13-/m1/s1.
What are the key properties of methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate?
methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate has a molecular weight of 358.84 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclopentyl)propanoate is sourced from PubChem (CID 134820880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).