methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

C18H23NO7 — CID 45258412

IUPACmethyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)NC(=O)[C@H](CCCOC(=O)c2ccccc2)[C@@]1(C)O
InChIInChI=1S/C18H23NO7/c1-17(24)13(14(21)19-18(17,11-20)16(23)25-2)9-6-10-26-15(22)12-7-4-3-5-8-12/h3-5,7-8,13,20,24H,6,9-11H2,1-2H3,(H,19,21)/t13-,17+,18+/m0/s1
InChIKeyXMTXYCHEPZKWJA-MORSLUCNSA-N
MW365.38 g/mol
LogP0.02
Rot. Bonds7

About methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate

methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 45258412) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID45258412
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namemethyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CO)NC(=O)[C@H](CCCOC(=O)c2ccccc2)[C@@]1(C)O
InChIInChI=1S/C18H23NO7/c1-17(24)13(14(21)19-18(17,11-20)16(23)25-2)9-6-10-26-15(22)12-7-4-3-5-8-12/h3-5,7-8,13,20,24H,6,9-11H2,1-2H3,(H,19,21)/t13-,17+,18+/m0/s1
InChIKeyXMTXYCHEPZKWJA-MORSLUCNSA-N
XLogP0.02
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 45258412) is methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1(CO)NC(=O)[C@H](CCCOC(=O)c2ccccc2)[C@@]1(C)O.
What is the InChIKey of methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XMTXYCHEPZKWJA-MORSLUCNSA-N. The full InChI is InChI=1S/C18H23NO7/c1-17(24)13(14(21)19-18(17,11-20)16(23)25-2)9-6-10-26-15(22)12-7-4-3-5-8-12/h3-5,7-8,13,20,24H,6,9-11H2,1-2H3,(H,19,21)/t13-,17+,18+/m0/s1.
What are the key properties of methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-4-(3-benzoyloxypropyl)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 45258412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).