(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid

C13H16O5 — CID 175165808

IUPAC(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c1-17-9-11(7-12(14)15)13(16)18-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyJJVTVXBZXQYLRG-LLVKDONJSA-N
MW252.27 g/mol
LogP1.47
Rot. Bonds7

About (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid

(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 175165808) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID175165808
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c1-17-9-11(7-12(14)15)13(16)18-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyJJVTVXBZXQYLRG-LLVKDONJSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 159079899
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl 2-butylhexanoate
CID 175287311
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid (CID 175165808) is (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid is COC[C@@H](CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is JJVTVXBZXQYLRG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-9-11(7-12(14)15)13(16)18-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 175165808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).