(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid

C12H13NO4 — CID 104875623

IUPAC(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
SMILESCOc1ccc(C#N)cc1CO[C@H](C)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(14)15)17-7-10-5-9(6-13)3-4-11(10)16-2/h3-5,8H,7H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyACWXKFZWCUHVEN-MRVPVSSYSA-N
MW235.24 g/mol
LogP1.56
Rot. Bonds5

About (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid

(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid (PubChem CID 104875623) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
PubChem CID104875623
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
SMILESCOc1ccc(C#N)cc1CO[C@H](C)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(14)15)17-7-10-5-9(6-13)3-4-11(10)16-2/h3-5,8H,7H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyACWXKFZWCUHVEN-MRVPVSSYSA-N
XLogP1.56
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid?
The IUPAC name of (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid (CID 104875623) is (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid is COc1ccc(C#N)cc1CO[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid?
The InChIKey is ACWXKFZWCUHVEN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(12(14)15)17-7-10-5-9(6-13)3-4-11(10)16-2/h3-5,8H,7H2,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid?
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid is sourced from PubChem (CID 104875623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).