ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate

C13H16O4 — CID 97035566

IUPACethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1ccccc1OC
InChIInChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-7-5-6-8-11(10)16-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyGIPVEPYDGKDABQ-VIFPVBQESA-N
MW236.27 g/mol
LogP2.08
Rot. Bonds5

About ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate

ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 97035566) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID97035566
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C)C(=O)c1ccccc1OC
InChIInChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-7-5-6-8-11(10)16-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyGIPVEPYDGKDABQ-VIFPVBQESA-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

ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
6-amino-1-(2-methoxyphenyl)-2-methylheptan-1-one
CID 116574362
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
5-amino-1-(2-methoxyphenyl)-2-methylpentan-1-one
CID 116613631
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 3-[cyclopropyl-(2-methoxybenzoyl)amino]-2-methylpropanoate
CID 84559096
ethyl (2E)-2-hydroxyimino-2-(2-methoxyphenyl)acetate
CID 15075008
2-(butan-2-ylamino)-1-(2-methoxyphenyl)propan-1-one
CID 82100962
butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
CID 21365046

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate (CID 97035566) is ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate is CCOC(=O)[C@@H](C)C(=O)c1ccccc1OC.
What is the InChIKey of ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is GIPVEPYDGKDABQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-13(15)9(2)12(14)10-7-5-6-8-11(10)16-3/h5-9H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate?
ethyl (2S)-3-(2-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 (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 97035566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).