diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate

C23H31NO6 — CID 10409722

IUPACdiethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
SMILESCCOC(=O)CC(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C23H31NO6/c1-4-29-21(27)14-18(22(16(3)25)23(28)30-5-2)13-19-11-12-20(26)24(19)15-17-9-7-6-8-10-17/h6-10,18-19,22H,4-5,11-15H2,1-3H3/t18?,19-,22?/m0/s1
InChIKeyQTGPCKOBWIBHFF-LVIWNVNYSA-N
MW417.50 g/mol
LogP2.91
Rot. Bonds11

About diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate

diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate (PubChem CID 10409722) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
PubChem CID10409722
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namediethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
SMILESCCOC(=O)CC(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C23H31NO6/c1-4-29-21(27)14-18(22(16(3)25)23(28)30-5-2)13-19-11-12-20(26)24(19)15-17-9-7-6-8-10-17/h6-10,18-19,22H,4-5,11-15H2,1-3H3/t18?,19-,22?/m0/s1
InChIKeyQTGPCKOBWIBHFF-LVIWNVNYSA-N
XLogP2.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate
CID 10047479
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
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate?
The IUPAC name of diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate (CID 10409722) is diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate.
What is the SMILES notation for diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate?
The canonical SMILES for diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate is CCOC(=O)CC(C[C@@H]1CCC(=O)N1Cc1ccccc1)C(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate?
The InChIKey is QTGPCKOBWIBHFF-LVIWNVNYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-4-29-21(27)14-18(22(16(3)25)23(28)30-5-2)13-19-11-12-20(26)24(19)15-17-9-7-6-8-10-17/h6-10,18-19,22H,4-5,11-15H2,1-3H3/t18?,19-,22?/m0/s1.
What are the key properties of diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate?
diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate has a molecular weight of 417.50 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate is sourced from PubChem (CID 10409722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).