ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate

C19H21NO5 — CID 77141899

IUPACethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCCC1=O
InChIInChI=1S/C19H21NO5/c1-2-25-18(24)19(10-6-9-15(19)21)14-11-16(22)20(17(14)23)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeySWBDYZYNPWGYCA-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate (PubChem CID 77141899) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate
PubChem CID77141899
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nameethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCCC1=O
InChIInChI=1S/C19H21NO5/c1-2-25-18(24)19(10-6-9-15(19)21)14-11-16(22)20(17(14)23)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeySWBDYZYNPWGYCA-UHFFFAOYSA-N
XLogP1.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
Ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
methyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 134833456
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260126
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260128
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260137
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
1-Benzyl-4-[3-(ethoxycarbonyl)-1-fluorocyclobutan-3-yl]-2-pyrrolidone
CID 18427803
Propanedioic acid, [2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-, diethyl ester
CID 12295540

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate (CID 77141899) is ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCCC1=O.
What is the InChIKey of ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is SWBDYZYNPWGYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-25-18(24)19(10-6-9-15(19)21)14-11-16(22)20(17(14)23)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 77141899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).