methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate

C13H16N2O3 — CID 65341138

IUPACmethyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-9(13(16)18-3)15-8-10-4-5-12(17-2)11(6-10)7-14/h4-6,9,15H,8H2,1-3H3/t9-/m0/s1
InChIKeyOPNOXJCXCCXAGK-VIFPVBQESA-N
MW248.28 g/mol
LogP1.22
Rot. Bonds5

About methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate

methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate (PubChem CID 65341138) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
PubChem CID65341138
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-9(13(16)18-3)15-8-10-4-5-12(17-2)11(6-10)7-14/h4-6,9,15H,8H2,1-3H3/t9-/m0/s1
InChIKeyOPNOXJCXCCXAGK-VIFPVBQESA-N
XLogP1.22
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
5-[[1-(furan-2-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 65335873
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate (CID 65341138) is methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccc(OC)c(C#N)c1.
What is the InChIKey of methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate?
The InChIKey is OPNOXJCXCCXAGK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(13(16)18-3)15-8-10-4-5-12(17-2)11(6-10)7-14/h4-6,9,15H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate?
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 65341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).