methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate

C11H11N3O4 — CID 171238149

IUPACmethyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11N3O4/c1-18-11(15)10(13)5-7-2-3-9(14(16)17)4-8(7)6-12/h2-4,10H,5,13H2,1H3/t10-/m1/s1
InChIKeyHXJYEPNWBOIHAD-SNVBAGLBSA-N
MW249.23 g/mol
LogP0.51
Rot. Bonds4

About methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate

methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate (PubChem CID 171238149) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
PubChem CID171238149
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Namemethyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11N3O4/c1-18-11(15)10(13)5-7-2-3-9(14(16)17)4-8(7)6-12/h2-4,10H,5,13H2,1H3/t10-/m1/s1
InChIKeyHXJYEPNWBOIHAD-SNVBAGLBSA-N
XLogP0.51
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)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 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate (CID 171238149) is methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate is COC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate?
The InChIKey is HXJYEPNWBOIHAD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-11(15)10(13)5-7-2-3-9(14(16)17)4-8(7)6-12/h2-4,10H,5,13H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate?
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate has a molecular weight of 249.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate is sourced from PubChem (CID 171238149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).