methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate

C17H23NO6S — CID 11383087

IUPACmethyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)[C@@H](O)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H23NO6S/c1-16(25-4)13(20)17(10-19,15(22)24-3)18(14(16)21)9-11-5-7-12(23-2)8-6-11/h5-8,13,19-20H,9-10H2,1-4H3/t13-,16+,17+/m0/s1
InChIKeyXLYVLYHJJFWUGN-IAOVAPTHSA-N
MW369.44 g/mol
LogP0.42
Rot. Bonds6

About methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11383087) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11383087
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)[C@@H](O)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H23NO6S/c1-16(25-4)13(20)17(10-19,15(22)24-3)18(14(16)21)9-11-5-7-12(23-2)8-6-11/h5-8,13,19-20H,9-10H2,1-4H3/t13-,16+,17+/m0/s1
InChIKeyXLYVLYHJJFWUGN-IAOVAPTHSA-N
XLogP0.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate (CID 11383087) is methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1(CO)[C@@H](O)[C@@](C)(SC)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XLYVLYHJJFWUGN-IAOVAPTHSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-16(25-4)13(20)17(10-19,15(22)24-3)18(14(16)21)9-11-5-7-12(23-2)8-6-11/h5-8,13,19-20H,9-10H2,1-4H3/t13-,16+,17+/m0/s1.
What are the key properties of methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11383087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).