methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate

C10H11FN2O4 — CID 171238467

IUPACmethyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O4/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16/h2-3,5,8H,4,12H2,1H3/t8-/m0/s1
InChIKeyVBTKIZULUUEYPH-QMMMGPOBSA-N
MW242.21 g/mol
LogP0.78
Rot. Bonds4

About methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate

methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate (PubChem CID 171238467) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
PubChem CID171238467
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O4/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16/h2-3,5,8H,4,12H2,1H3/t8-/m0/s1
InChIKeyVBTKIZULUUEYPH-QMMMGPOBSA-N
XLogP0.78
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-3-(4-fluoro-2-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 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium
CID 142880322
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl 2-amino-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]propanoate
CID 170883972
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate (CID 171238467) is methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
The InChIKey is VBTKIZULUUEYPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16/h2-3,5,8H,4,12H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate?
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate has a molecular weight of 242.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate is sourced from PubChem (CID 171238467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).