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

C11H12FN3O5 — CID 62637397

IUPAC2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O5/c1-6(10(16)17)14(2)11(18)13-9-4-3-7(15(19)20)5-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyDHTMTHSGHQYYJX-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.67
Rot. Bonds4

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

2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62637397) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID62637397
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O5/c1-6(10(16)17)14(2)11(18)13-9-4-3-7(15(19)20)5-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyDHTMTHSGHQYYJX-UHFFFAOYSA-N
XLogP1.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.67
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

2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637582
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid (CID 62637397) is 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is DHTMTHSGHQYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5/c1-6(10(16)17)14(2)11(18)13-9-4-3-7(15(19)20)5-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid?
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 285.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62637397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).