[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

C₁₁H₁₁BrClNO₄ — CID 8525699

About [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 8525699) has the molecular formula C₁₁H₁₁BrClNO₄ and a molecular weight of 336.57 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
• PubChem CID: 8525699
• Molecular Formula: C₁₁H₁₁BrClNO₄
• Molecular Weight: 336.57 g/mol
• Exact Mass: 334.96
• IUPAC Name: [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
• SMILES: C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(N)=O
• InChI: InChI=1S/C11H11BrClNO4/c1-6(11(14)16)18-10(15)5-17-9-3-2-7(13)4-8(9)12/h2-4,6H,5H2,1H3,(H2,14,16)/t6-/m1/s1
• InChIKey: UPBUENCMUYAWFT-ZCFIWIBFSA-N
• XLogP: 1.90
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.57
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?

The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 8525699) is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.

What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?

The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(N)=O.

What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?

The InChIKey is UPBUENCMUYAWFT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c1-6(11(14)16)18-10(15)5-17-9-3-2-7(13)4-8(9)12/h2-4,6H,5H2,1H3,(H2,14,16)/t6-/m1/s1.

What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 336.57 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 8525699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8525699 — identifiers, structure, computed properties (public domain)

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