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

C12H13FN2O5 — CID 103296970

IUPAC3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)CCC(=O)O)c1F
InChIInChI=1S/C12H13FN2O5/c1-7-5-8(15(19)20)6-9(11(7)13)12(18)14(2)4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyJYPDHTAJHDKKAP-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.59
Rot. Bonds5

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

3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 103296970) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID103296970
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)CCC(=O)O)c1F
InChIInChI=1S/C12H13FN2O5/c1-7-5-8(15(19)20)6-9(11(7)13)12(18)14(2)4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyJYPDHTAJHDKKAP-UHFFFAOYSA-N
XLogP1.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.59
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

N-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 103297391
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid (CID 103296970) is 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid is Cc1cc([N+](=O)[O-])cc(C(=O)N(C)CCC(=O)O)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is JYPDHTAJHDKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-7-5-8(15(19)20)6-9(11(7)13)12(18)14(2)4-3-10(16)17/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid?
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 284.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 103296970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).