[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H20FN3O6 — CID 2081571

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20FN3O6/c18-13-7-6-12(8-14(13)21(25)26)20-15(22)10-27-16(23)9-19-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,19,24)(H,20,22)
InChIKeyAXQRLIPFCYRZIQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.91
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2081571) has the molecular formula C17H20FN3O6 and a molecular weight of 381.36 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2081571
Molecular FormulaC17H20FN3O6
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20FN3O6/c18-13-7-6-12(8-14(13)21(25)26)20-15(22)10-27-16(23)9-19-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,19,24)(H,20,22)
InChIKeyAXQRLIPFCYRZIQ-UHFFFAOYSA-N
XLogP1.91
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2081571) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is AXQRLIPFCYRZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6/c18-13-7-6-12(8-14(13)21(25)26)20-15(22)10-27-16(23)9-19-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,19,24)(H,20,22).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 381.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2081571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).