2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate

C20H23NO6 — CID 58773511

IUPAC2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CC=O)C(=O)N[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO6/c1-13-15(10-11-22)16(23)21-20(13,18(25)27-19(2,3)4)17(24)26-12-14-8-6-5-7-9-14/h5-9,11,15H,1,10,12H2,2-4H3,(H,21,23)/t15-,20+/m1/s1
InChIKeyHANASWLMPPEWRZ-QRWLVFNGSA-N
MW373.41 g/mol
LogP1.70
Rot. Bonds6

About 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate

2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 58773511) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
PubChem CID58773511
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
SMILESC=C1[C@@H](CC=O)C(=O)N[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO6/c1-13-15(10-11-22)16(23)21-20(13,18(25)27-19(2,3)4)17(24)26-12-14-8-6-5-7-9-14/h5-9,11,15H,1,10,12H2,2-4H3,(H,21,23)/t15-,20+/m1/s1
InChIKeyHANASWLMPPEWRZ-QRWLVFNGSA-N
XLogP1.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
CID 23630639
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)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
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
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
Benzyl 4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 101786264
methyl (2R)-5-oxo-2-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-2-carboxylate
CID 135013952

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate (CID 58773511) is 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate is C=C1[C@@H](CC=O)C(=O)N[C@@]1(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is HANASWLMPPEWRZ-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13-15(10-11-22)16(23)21-20(13,18(25)27-19(2,3)4)17(24)26-12-14-8-6-5-7-9-14/h5-9,11,15H,1,10,12H2,2-4H3,(H,21,23)/t15-,20+/m1/s1.
What are the key properties of 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate?
2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 2-O'-tert-butyl (2S,4R)-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 58773511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).