ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate

C16H20O5 — CID 10085709

IUPACethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1=O
InChIInChI=1S/C16H20O5/c1-4-21-15(18)16(9-5-6-14(16)17)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDKSRTNFGENVVKE-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.26
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 10085709) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
PubChem CID10085709
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1=O
InChIInChI=1S/C16H20O5/c1-4-21-15(18)16(9-5-6-14(16)17)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDKSRTNFGENVVKE-UHFFFAOYSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.26
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 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl 1-(4-chloro-3-fluorophenyl)-2-oxocyclohexane-1-carboxylate
CID 69305621
methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
CID 164684981
2-(diethylamino)ethyl 1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylate
CID 659362
[1-(3,4-dimethoxyphenyl)cyclopropyl]-(4-ethylpiperazin-1-yl)methanone
CID 110436742
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 1147522
ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 10714500
ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
CID 134867055

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate (CID 10085709) is ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1=O.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is DKSRTNFGENVVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-21-15(18)16(9-5-6-14(16)17)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10085709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).