ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate

C17H20O5 — CID 10402769

IUPACethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCC(OC(C)=O)C1=O
InChIInChI=1S/C17H20O5/c1-3-21-16(20)17(11-13-7-5-4-6-8-13)10-9-14(15(17)19)22-12(2)18/h4-8,14H,3,9-11H2,1-2H3
InChIKeySDEFOPFVAKLHFP-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.07
Rot. Bonds5

About ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate

ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate (PubChem CID 10402769) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
PubChem CID10402769
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCC(OC(C)=O)C1=O
InChIInChI=1S/C17H20O5/c1-3-21-16(20)17(11-13-7-5-4-6-8-13)10-9-14(15(17)19)22-12(2)18/h4-8,14H,3,9-11H2,1-2H3
InChIKeySDEFOPFVAKLHFP-UHFFFAOYSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate (CID 10402769) is ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCC(OC(C)=O)C1=O.
What is the InChIKey of ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is SDEFOPFVAKLHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-21-16(20)17(11-13-7-5-4-6-8-13)10-9-14(15(17)19)22-12(2)18/h4-8,14H,3,9-11H2,1-2H3.
What are the key properties of ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate?
ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10402769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).