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

C10H11FN2O4 — CID 11107519

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

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

methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 11107519) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID11107519
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H11FN2O4/c1-17-10(14)8(12)5-6-2-3-9(13(15)16)7(11)4-6/h2-4,8H,5,12H2,1H3/t8-/m0/s1
InChIKeyIKJMTRLPXLXIMC-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate (CID 11107519) is methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is IKJMTRLPXLXIMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-17-10(14)8(12)5-6-2-3-9(13(15)16)7(11)4-6/h2-4,8H,5,12H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-fluoro-4-nitrophenyl)propanoate?
methyl (2S)-2-amino-3-(3-fluoro-4-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-(3-fluoro-4-nitrophenyl)propanoate is sourced from PubChem (CID 11107519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).