diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate

C19H25NO5 — CID 14883639

IUPACdiethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-3-24-18(22)16(19(23)25-4-2)12-15-10-11-17(21)20(15)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-/m0/s1
InChIKeyCYNPPDGOFFWLSN-HNNXBMFYSA-N
MW347.41 g/mol
LogP2.31
Rot. Bonds8

About diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate

diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate (PubChem CID 14883639) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
PubChem CID14883639
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-3-24-18(22)16(19(23)25-4-2)12-15-10-11-17(21)20(15)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-/m0/s1
InChIKeyCYNPPDGOFFWLSN-HNNXBMFYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
CID 10409722
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
ethyl 3-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 66644659
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate
CID 10047479
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate (CID 14883639) is diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate is CCOC(=O)C(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate?
The InChIKey is CYNPPDGOFFWLSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-24-18(22)16(19(23)25-4-2)12-15-10-11-17(21)20(15)13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate?
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate has a molecular weight of 347.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate is sourced from PubChem (CID 14883639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).