2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid

C12H13FN2O5 — CID 60832066

IUPAC2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)9-5-8(15(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyOCRLXFANYQJKEL-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.67
Rot. Bonds5

About 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid

2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 60832066) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
PubChem CID60832066
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)9-5-8(15(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyOCRLXFANYQJKEL-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

2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
2-[(2-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 62514429
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 61062540
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid (CID 60832066) is 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is OCRLXFANYQJKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-7(2)14(6-11(16)17)12(18)9-5-8(15(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid?
2-[(2-fluoro-5-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-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60832066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).