ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate

C21H25NO5 — CID 10317122

IUPACethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1C[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25NO5/c1-2-27-21(26)20-15(11-17(23)12-18(20)24)10-16-8-9-19(25)22(16)13-14-6-4-3-5-7-14/h3-7,15-16,20H,2,8-13H2,1H3/t15?,16-,20?/m0/s1
InChIKeyXOAWKZBKAPLUOU-NGEICVOHSA-N
MW371.43 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate

ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 10317122) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate
PubChem CID10317122
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1C[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25NO5/c1-2-27-21(26)20-15(11-17(23)12-18(20)24)10-16-8-9-19(25)22(16)13-14-6-4-3-5-7-14/h3-7,15-16,20H,2,8-13H2,1H3/t15?,16-,20?/m0/s1
InChIKeyXOAWKZBKAPLUOU-NGEICVOHSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.30
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

ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260129
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 176438587
methyl 5-[N-ethyl-N-benzylcarbamoyl]-2,2-dimethyl-4,6-dioxocyclohexanecarboxyl ate
CID 6501551
methyl (2S,3R,4R)-4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 140462435
Ethyl 5-(ethoxycarbonyl)-1-methyl-4-oxo-2,6-diphenylpiperidine-3-carboxylate, chloride
CID 18527349
Diethyl 1-methyl-4-oxo-2,6-diphenyl-piperidine-3,5-dicarboxylate
CID 413590
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate
CID 10024492
ethyl (2R)-2-[(3S,4S)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 15890921
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175
3-(3-Acetyl-2-oxotetrahydrofuran-3-yl)-1-benzylpyrrolidine-2,5-dione
CID 73234911
Ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentanecarboxylate
CID 77141899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate (CID 10317122) is ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(=O)CC1C[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is XOAWKZBKAPLUOU-NGEICVOHSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-27-21(26)20-15(11-17(23)12-18(20)24)10-16-8-9-19(25)22(16)13-14-6-4-3-5-7-14/h3-7,15-16,20H,2,8-13H2,1H3/t15?,16-,20?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 10317122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).