[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate

C17H15ClFNO3 — CID 95181216

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-11(12-5-3-2-4-6-12)20-16(21)10-23-17(22)14-9-13(18)7-8-15(14)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyGMXVERHOHKHPAE-LLVKDONJSA-N
MW335.76 g/mol
LogP3.51
Rot. Bonds5

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate (PubChem CID 95181216) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
PubChem CID95181216
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-11(12-5-3-2-4-6-12)20-16(21)10-23-17(22)14-9-13(18)7-8-15(14)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyGMXVERHOHKHPAE-LLVKDONJSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 8619818
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[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
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[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630638
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CID 56506418
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate (CID 95181216) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate is C[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1F)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is GMXVERHOHKHPAE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-11(12-5-3-2-4-6-12)20-16(21)10-23-17(22)14-9-13(18)7-8-15(14)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 335.76 g/mol, XLogP of 3.51, 5 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-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 95181216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).