[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate

C19H19BrFNO3 — CID 9388113

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C19H19BrFNO3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)15-10-9-14(20)11-16(15)21/h3-5,7-11,17H,2,6,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyGLHBNBPHIGILCB-QGZVFWFLSA-N
MW408.27 g/mol
LogP4.40
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9388113) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
PubChem CID9388113
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C19H19BrFNO3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)15-10-9-14(20)11-16(15)21/h3-5,7-11,17H,2,6,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyGLHBNBPHIGILCB-QGZVFWFLSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7519067
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate (CID 9388113) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate is CCC[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is GLHBNBPHIGILCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)15-10-9-14(20)11-16(15)21/h3-5,7-11,17H,2,6,12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 408.27 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).