(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid

C13H16O4 — CID 15021598

IUPAC(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)11(9-12(14)15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeySVOFIGAAIVLIFL-LLVKDONJSA-N
MW236.27 g/mol
LogP1.88
Rot. Bonds6

About (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid

(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid (PubChem CID 15021598) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
PubChem CID15021598
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)11(9-12(14)15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeySVOFIGAAIVLIFL-LLVKDONJSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2S)-2-benzylbutanedioate
CID 24748926
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
dihexyl 2-benzylbutanedioate
CID 71443446
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid (CID 15021598) is (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid is CCOC(=O)[C@@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid?
The InChIKey is SVOFIGAAIVLIFL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(16)11(9-12(14)15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid?
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 15021598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).