(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

C13H15ClFNO4 — CID 14256908

IUPAC(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H15ClFNO4/c1-4-19-12(18)13(2,3)20-11(17)7-5-10(16)9(15)6-8(7)14/h5-6H,4,16H2,1-3H3
InChIKeyPKYDRIYXCAHSRW-UHFFFAOYSA-N
MW303.72 g/mol
LogP2.56
Rot. Bonds4

About (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (PubChem CID 14256908) has the molecular formula C13H15ClFNO4 and a molecular weight of 303.72 g/mol. Its IUPAC name is (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
PubChem CID14256908
Molecular FormulaC13H15ClFNO4
Molecular Weight303.72 g/mol
Exact Mass303.07
IUPAC Name(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESCCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H15ClFNO4/c1-4-19-12(18)13(2,3)20-11(17)7-5-10(16)9(15)6-8(7)14/h5-6H,4,16H2,1-3H3
InChIKeyPKYDRIYXCAHSRW-UHFFFAOYSA-N
XLogP2.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The IUPAC name of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (CID 14256908) is (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.
What is the SMILES notation for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The canonical SMILES for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is CCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The InChIKey is PKYDRIYXCAHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4/c1-4-19-12(18)13(2,3)20-11(17)7-5-10(16)9(15)6-8(7)14/h5-6H,4,16H2,1-3H3.
What are the key properties of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
(1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate has a molecular weight of 303.72 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 14256908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).