methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate

C19H23NO8 — CID 11025627

IUPACmethyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COC(=O)OC(C)(C)C)NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO8/c1-18(2,3)28-17(24)26-11-19(16(23)25-4)13(10-14(21)20-19)27-15(22)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,20,21)/t13-,19+/m0/s1
InChIKeyISZHRWKRYOFQFI-ORAYPTAESA-N
MW393.39 g/mol
LogP1.60
Rot. Bonds5

About methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11025627) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11025627
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Namemethyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COC(=O)OC(C)(C)C)NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO8/c1-18(2,3)28-17(24)26-11-19(16(23)25-4)13(10-14(21)20-19)27-15(22)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,20,21)/t13-,19+/m0/s1
InChIKeyISZHRWKRYOFQFI-ORAYPTAESA-N
XLogP1.60
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 11953307
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
Benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53380997
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
Benzyl 4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 101786264

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate (CID 11025627) is methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(COC(=O)OC(C)(C)C)NC(=O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ISZHRWKRYOFQFI-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23NO8/c1-18(2,3)28-17(24)26-11-19(16(23)25-4)13(10-14(21)20-19)27-15(22)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,20,21)/t13-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11025627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).