2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid

C12H13FN2O6 — CID 62479845

IUPAC2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13FN2O6/c1-21-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPJSGNZDDIXRSDX-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.95
Rot. Bonds7

About 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid

2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid (PubChem CID 62479845) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
PubChem CID62479845
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13FN2O6/c1-21-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPJSGNZDDIXRSDX-UHFFFAOYSA-N
XLogP0.95
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
CID 120702454
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid (CID 62479845) is 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid?
The InChIKey is PJSGNZDDIXRSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-21-5-4-9(12(17)18)14-11(16)8-6-7(13)2-3-10(8)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid?
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid has a molecular weight of 300.24 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62479845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).