3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid

C11H11FN2O5 — CID 60989798

IUPAC3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN2O5/c1-13(5-4-10(15)16)11(17)8-6-7(14(18)19)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyOUWZXCROKMXWNG-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.28
Rot. Bonds5

About 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid

3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 60989798) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID60989798
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN2O5/c1-13(5-4-10(15)16)11(17)8-6-7(14(18)19)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyOUWZXCROKMXWNG-UHFFFAOYSA-N
XLogP1.28
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
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

methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
2-fluoro-N-methyl-5-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61041053
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid (CID 60989798) is 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is OUWZXCROKMXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c1-13(5-4-10(15)16)11(17)8-6-7(14(18)19)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid?
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 270.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).