(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid

C12H14N2O3 — CID 106792601

IUPAC(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](C)C(=O)O)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-8(12(15)16)14-7-9-3-4-10(6-13)11(5-9)17-2/h3-5,8,14H,7H2,1-2H3,(H,15,16)/t8-/m1/s1
InChIKeyWFCORIFEBPYEER-MRVPVSSYSA-N
MW234.25 g/mol
LogP1.13
Rot. Bonds5

About (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid

(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid (PubChem CID 106792601) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
PubChem CID106792601
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](C)C(=O)O)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-8(12(15)16)14-7-9-3-4-10(6-13)11(5-9)17-2/h3-5,8,14H,7H2,1-2H3,(H,15,16)/t8-/m1/s1
InChIKeyWFCORIFEBPYEER-MRVPVSSYSA-N
XLogP1.13
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
CID 106787372
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331555
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid (CID 106792601) is (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid is COc1cc(CN[C@H](C)C(=O)O)ccc1C#N.
What is the InChIKey of (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is WFCORIFEBPYEER-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(12(15)16)14-7-9-3-4-10(6-13)11(5-9)17-2/h3-5,8,14H,7H2,1-2H3,(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid?
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 106792601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).