benzyl 2,5-dioxocyclopentane-1-carboxylate

C13H12O4 — CID 59459130

IUPACbenzyl 2,5-dioxocyclopentane-1-carboxylate
SMILESO=C1CCC(=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C13H12O4/c14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyYXKDLHOXELACCA-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.28
Rot. Bonds3

About benzyl 2,5-dioxocyclopentane-1-carboxylate

benzyl 2,5-dioxocyclopentane-1-carboxylate (PubChem CID 59459130) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is benzyl 2,5-dioxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,5-dioxocyclopentane-1-carboxylate
PubChem CID59459130
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Namebenzyl 2,5-dioxocyclopentane-1-carboxylate
SMILESO=C1CCC(=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C13H12O4/c14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyYXKDLHOXELACCA-UHFFFAOYSA-N
XLogP1.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate
CID 143473102
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dioxocyclopentane-1-carboxylate?
The IUPAC name of benzyl 2,5-dioxocyclopentane-1-carboxylate (CID 59459130) is benzyl 2,5-dioxocyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2,5-dioxocyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2,5-dioxocyclopentane-1-carboxylate is O=C1CCC(=O)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dioxocyclopentane-1-carboxylate?
The InChIKey is YXKDLHOXELACCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2.
What are the key properties of benzyl 2,5-dioxocyclopentane-1-carboxylate?
benzyl 2,5-dioxocyclopentane-1-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dioxocyclopentane-1-carboxylate is sourced from PubChem (CID 59459130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).