3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid

C13H13NO4 — CID 20558968

IUPAC3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C13H13NO4/c1-18-13(17)11(7-12(15)16)6-9-4-2-3-5-10(9)8-14/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyLHFYCQJRCWTFKB-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.36
Rot. Bonds5

About 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid

3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 20558968) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
PubChem CID20558968
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C13H13NO4/c1-18-13(17)11(7-12(15)16)6-9-4-2-3-5-10(9)8-14/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyLHFYCQJRCWTFKB-UHFFFAOYSA-N
XLogP1.36
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(2-cyanophenyl)-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 67360670
methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
CID 12027456
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 7009826
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026
(2-cyanophenyl)methyl 2-benzamidopropanoate
CID 42898245
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid (CID 20558968) is 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)Cc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is LHFYCQJRCWTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-13(17)11(7-12(15)16)6-9-4-2-3-5-10(9)8-14/h2-5,11H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid?
3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 20558968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).