ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate

C15H18O4 — CID 13040813

IUPACethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2OC)CCCC1=O
InChIInChI=1S/C15H18O4/c1-3-19-14(17)15(10-6-9-13(15)16)11-7-4-5-8-12(11)18-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyNHJNPTJDNBMSCQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 13040813) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
PubChem CID13040813
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2OC)CCCC1=O
InChIInChI=1S/C15H18O4/c1-3-19-14(17)15(10-6-9-13(15)16)11-7-4-5-8-12(11)18-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyNHJNPTJDNBMSCQ-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.25
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

ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
CID 134867055
ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate
CID 23502900
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412
ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
CID 102240826
ethyl 8b-(methoxyamino)-1,2,3,4-tetrahydrocyclopenta[a]indene-3a-carboxylate
CID 10880345

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate (CID 13040813) is ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(c2ccccc2OC)CCCC1=O.
What is the InChIKey of ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is NHJNPTJDNBMSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-14(17)15(10-6-9-13(15)16)11-7-4-5-8-12(11)18-2/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).