3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid

C11H12FN3O5 — CID 61197131

IUPAC3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12FN3O5/c1-6(4-10(16)17)13-11(18)14-9-5-7(15(19)20)2-3-8(9)12/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyJWNHDNXEHMBQIL-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.72
Rot. Bonds5

About 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid

3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 61197131) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID61197131
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12FN3O5/c1-6(4-10(16)17)13-11(18)14-9-5-7(15(19)20)2-3-8(9)12/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyJWNHDNXEHMBQIL-UHFFFAOYSA-N
XLogP1.72
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
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

(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
CID 64896003
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177625
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid (CID 61197131) is 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is JWNHDNXEHMBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5/c1-6(4-10(16)17)13-11(18)14-9-5-7(15(19)20)2-3-8(9)12/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid?
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 285.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61197131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).