(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid

C10H11FN2O4 — CID 83194383

IUPAC(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)15)12-5-7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyUHXFFMBRSXCHIN-LURJTMIESA-N
MW242.21 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid

(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid (PubChem CID 83194383) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
PubChem CID83194383
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)15)12-5-7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyUHXFFMBRSXCHIN-LURJTMIESA-N
XLogP1.30
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid (CID 83194383) is (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid is C[C@H](NCc1ccc([N+](=O)[O-])c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid?
The InChIKey is UHXFFMBRSXCHIN-LURJTMIESA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(10(14)15)12-5-7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid?
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid has a molecular weight of 242.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid is sourced from PubChem (CID 83194383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).