[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate

C16H13BrFNO4 — CID 7786327

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H13BrFNO4/c1-9(15(21)19-13-5-3-2-4-12(13)18)23-16(22)11-8-10(17)6-7-14(11)20/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyDLVIKGMTEHUIPU-VIFPVBQESA-N
MW382.19 g/mol
LogP3.48
Rot. Bonds4

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 7786327) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID7786327
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H13BrFNO4/c1-9(15(21)19-13-5-3-2-4-12(13)18)23-16(22)11-8-10(17)6-7-14(11)20/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyDLVIKGMTEHUIPU-VIFPVBQESA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228552
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 42975577
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (CID 7786327) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is C[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is DLVIKGMTEHUIPU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-9(15(21)19-13-5-3-2-4-12(13)18)23-16(22)11-8-10(17)6-7-14(11)20/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 382.19 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).