[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C17H14BrF2NO3 — CID 8975537

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H14BrF2NO3/c1-10(16(22)21-9-11-2-4-12(19)5-3-11)24-17(23)14-7-6-13(20)8-15(14)18/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyZHYQWJYGAQKZRW-JTQLQIEISA-N
MW398.20 g/mol
LogP3.59
Rot. Bonds5

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975537) has the molecular formula C17H14BrF2NO3 and a molecular weight of 398.20 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975537
Molecular FormulaC17H14BrF2NO3
Molecular Weight398.20 g/mol
Exact Mass397.01
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H14BrF2NO3/c1-10(16(22)21-9-11-2-4-12(19)5-3-11)24-17(23)14-7-6-13(20)8-15(14)18/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyZHYQWJYGAQKZRW-JTQLQIEISA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975537) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is ZHYQWJYGAQKZRW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrF2NO3/c1-10(16(22)21-9-11-2-4-12(19)5-3-11)24-17(23)14-7-6-13(20)8-15(14)18/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 398.20 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).