Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

C₁₉H₂₃FN₃O₄+ — CID 9349371

About Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 9349371) has the molecular formula C₁₉H₂₃FN₃O₄+ and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
• PubChem CID: 9349371
• Molecular Formula: C₁₉H₂₃FN₃O₄+
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.17
• IUPAC Name: ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
• SMILES: CC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H22FN3O4/c1-4-22(12-14-9-10-18(27-3)15(20)11-14)13(2)19(24)21-16-7-5-6-8-17(16)23(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,24)/p+1/t13-/m0/s1
• InChIKey: QDPZFZKSKJFIOX-ZDUSSCGKSA-O
• XLogP: 2.17
• TPSA: 85.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?

The IUPAC name of Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (CID 9349371) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.

What is the SMILES notation for Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?

The canonical SMILES for Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?

The InChIKey is QDPZFZKSKJFIOX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H22FN3O4/c1-4-22(12-14-9-10-18(27-3)15(20)11-14)13(2)19(24)21-16-7-5-6-8-17(16)23(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,24)/p+1/t13-/m0/s1.

What are the key properties of Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?

Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 376.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9349371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9349371 — identifiers, structure, computed properties (public domain)

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