ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate

C13H16O4 — CID 97035569

IUPACethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyYAOWFMRQMSBZCW-SECBINFHSA-N
MW236.27 g/mol
LogP2.08
Rot. Bonds5

About ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate

ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 97035569) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID97035569
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyYAOWFMRQMSBZCW-SECBINFHSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.08
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

diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57161588

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate (CID 97035569) is ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate is CCOC(=O)[C@H](C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is YAOWFMRQMSBZCW-SECBINFHSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate?
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 97035569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).