methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate

C11H11FN2O2 — CID 155190185

IUPACmethyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1C#N
InChIInChI=1S/C11H11FN2O2/c1-16-11(15)10(14)5-7-2-3-9(12)4-8(7)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1
InChIKeyOSINZRKYFZCIEV-JTQLQIEISA-N
MW222.22 g/mol
LogP0.74
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate

methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate (PubChem CID 155190185) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
PubChem CID155190185
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Namemethyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1C#N
InChIInChI=1S/C11H11FN2O2/c1-16-11(15)10(14)5-7-2-3-9(12)4-8(7)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1
InChIKeyOSINZRKYFZCIEV-JTQLQIEISA-N
XLogP0.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)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

methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
CID 171238342
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate (CID 155190185) is methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(F)cc1C#N.
What is the InChIKey of methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate?
The InChIKey is OSINZRKYFZCIEV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-16-11(15)10(14)5-7-2-3-9(12)4-8(7)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate?
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate has a molecular weight of 222.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate is sourced from PubChem (CID 155190185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).