[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate

C₁₆H₁₉BrFNO₃ — CID 9387980

About [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate (PubChem CID 9387980) has the molecular formula C₁₆H₁₉BrFNO₃ and a molecular weight of 372.23 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate.

Molecular Properties

• Compound Name: [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
• PubChem CID: 9387980
• Molecular Formula: C₁₆H₁₉BrFNO₃
• Molecular Weight: 372.23 g/mol
• Exact Mass: 371.05
• IUPAC Name: [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
• SMILES: C[C@@H](OC(=O)c1ccc(Br)cc1F)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H19BrFNO3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-8-7-11(17)9-14(13)18/h7-10,12H,2-6H2,1H3,(H,19,20)/t10-/m1/s1
• InChIKey: FZYBCEZVNHYCFY-SNVBAGLBSA-N
• XLogP: 3.58
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.23
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?

The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate (CID 9387980) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate.

What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?

The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate is C[C@@H](OC(=O)c1ccc(Br)cc1F)C(=O)NC1CCCCC1.

What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?

The InChIKey is FZYBCEZVNHYCFY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19BrFNO3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-8-7-11(17)9-14(13)18/h7-10,12H,2-6H2,1H3,(H,19,20)/t10-/m1/s1.

What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate has a molecular weight of 372.23 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9387980 — identifiers, structure, computed properties (public domain)

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