[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

C17H15BrFNO3 — CID 8987198

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15BrFNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(19)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyDXPQPYPPAQXERG-NSHDSACASA-N
MW380.21 g/mol
LogP3.45
Rot. Bonds5

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 8987198) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID8987198
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15BrFNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(19)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyDXPQPYPPAQXERG-NSHDSACASA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987319
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (CID 8987198) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The InChIKey is DXPQPYPPAQXERG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(19)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 380.21 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).