[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

C19H18FN3O6 — CID 27311795

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN3O6/c1-12-10-13(2-7-16(12)23(27)28)19(26)29-11-18(25)22(9-8-17(21)24)15-5-3-14(20)4-6-15/h2-7,10H,8-9,11H2,1H3,(H2,21,24)
InChIKeyPQNPDMGPIZUEHD-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.11
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 27311795) has the molecular formula C19H18FN3O6 and a molecular weight of 403.37 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID27311795
Molecular FormulaC19H18FN3O6
Molecular Weight403.37 g/mol
Exact Mass403.12
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN3O6/c1-12-10-13(2-7-16(12)23(27)28)19(26)29-11-18(25)22(9-8-17(21)24)15-5-3-14(20)4-6-15/h2-7,10H,8-9,11H2,1H3,(H2,21,24)
InChIKeyPQNPDMGPIZUEHD-UHFFFAOYSA-N
XLogP2.11
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
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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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
CID 27310527
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46681292
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448882
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971235

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 27311795) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is PQNPDMGPIZUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O6/c1-12-10-13(2-7-16(12)23(27)28)19(26)29-11-18(25)22(9-8-17(21)24)15-5-3-14(20)4-6-15/h2-7,10H,8-9,11H2,1H3,(H2,21,24).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 403.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 27311795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).