(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid

C12H13NO4 — CID 27282038

IUPAC(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](C#N)C(=O)O)cc1OC
InChIInChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyKKZDZTIKRNEPQG-SECBINFHSA-N
MW235.24 g/mol
LogP1.47
Rot. Bonds5

About (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid

(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 27282038) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID27282038
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](C#N)C(=O)O)cc1OC
InChIInChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyKKZDZTIKRNEPQG-SECBINFHSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2S)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)propanamide
CID 863471
(2S)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)propanamide
CID 763346
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid (CID 27282038) is (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C[C@H](C#N)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is KKZDZTIKRNEPQG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid?
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 27282038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).