benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate

C20H21NO5 — CID 139214877

IUPACbenzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC1(O)C(=O)NC(Cc2ccccc2)(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C20H21NO5/c1-19(25)16(22)20(21-17(19)23,12-14-8-4-2-5-9-14)18(24)26-13-15-10-6-3-7-11-15/h2-11,16,22,25H,12-13H2,1H3,(H,21,23)
InChIKeyXQELIFUBLPPCNK-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.95
Rot. Bonds5

About benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate

benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 139214877) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID139214877
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namebenzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC1(O)C(=O)NC(Cc2ccccc2)(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C20H21NO5/c1-19(25)16(22)20(21-17(19)23,12-14-8-4-2-5-9-14)18(24)26-13-15-10-6-3-7-11-15/h2-11,16,22,25H,12-13H2,1H3,(H,21,23)
InChIKeyXQELIFUBLPPCNK-UHFFFAOYSA-N
XLogP0.95
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(3R,4R,5S,6S,8R)-3,4-dihydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11493503
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
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 (2R,3S)-2-benzyl-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375351
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 139190027
Benzyl 3,4-dihydroxy-4-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 139214877) is benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate is CC1(O)C(=O)NC(Cc2ccccc2)(C(=O)OCc2ccccc2)C1O.
What is the InChIKey of benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XQELIFUBLPPCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-19(25)16(22)20(21-17(19)23,12-14-8-4-2-5-9-14)18(24)26-13-15-10-6-3-7-11-15/h2-11,16,22,25H,12-13H2,1H3,(H,21,23).
What are the key properties of benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate?
benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 139214877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).