2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid

C12H13FN2O5 — CID 62682509

IUPAC2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)8-3-4-10(15(19)20)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyDMGFHPKGYGVXAP-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.67
Rot. Bonds5

About 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid

2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 62682509) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
PubChem CID62682509
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)8-3-4-10(15(19)20)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyDMGFHPKGYGVXAP-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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

methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 102741649

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid (CID 62682509) is 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is DMGFHPKGYGVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)8-3-4-10(15(19)20)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 284.24 g/mol, XLogP of 1.67, 5 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)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 62682509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).