2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13FN2O5 — CID 62818856

IUPAC2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-12(2,11(17)18)14(3)10(16)7-4-5-9(15(19)20)8(13)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyDGAHYBKJACNHLH-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.67
Rot. Bonds4

About 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 62818856) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID62818856
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-12(2,11(17)18)14(3)10(16)7-4-5-9(15(19)20)8(13)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyDGAHYBKJACNHLH-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.67
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

2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
3-fluoro-N-(4-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 62682016
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
N-(1-cyclopropylethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680223
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-fluoro-4-nitrobenzamide
CID 11423967
N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide
CID 62681821

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (CID 62818856) is 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is DGAHYBKJACNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-12(2,11(17)18)14(3)10(16)7-4-5-9(15(19)20)8(13)6-7/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 284.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).