(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid

C12H14O4 — CID 2276730

IUPAC(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyLTZBQKMDXRGZGS-SNVBAGLBSA-N
MW222.24 g/mol
LogP1.81
Rot. Bonds5

About (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid

(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid (PubChem CID 2276730) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
PubChem CID2276730
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyLTZBQKMDXRGZGS-SNVBAGLBSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
2-phenylbutanedioic acid
CID 161009404
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
europium;tris(2-phenylbutanedioic acid)
CID 156846982
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518

Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid?
The IUPAC name of (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid (CID 2276730) is (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid.
What is the SMILES notation for (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid?
The canonical SMILES for (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid is CCOC(=O)[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid?
The InChIKey is LTZBQKMDXRGZGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid?
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid is sourced from PubChem (CID 2276730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).