[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate

C17H14ClF2NO3 — CID 7838622

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3/c1-10(14-6-5-13(19)8-15(14)20)21-16(22)9-24-17(23)11-3-2-4-12(18)7-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyJLLJYXOMTRQOGX-JTQLQIEISA-N
MW353.75 g/mol
LogP3.65
Rot. Bonds5

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 7838622) has the molecular formula C17H14ClF2NO3 and a molecular weight of 353.75 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID7838622
Molecular FormulaC17H14ClF2NO3
Molecular Weight353.75 g/mol
Exact Mass353.06
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3/c1-10(14-6-5-13(19)8-15(14)20)21-16(22)9-24-17(23)11-3-2-4-12(18)7-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyJLLJYXOMTRQOGX-JTQLQIEISA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789937
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582011
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017474
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582016
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate (CID 7838622) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate is C[C@H](NC(=O)COC(=O)c1cccc(Cl)c1)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is JLLJYXOMTRQOGX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF2NO3/c1-10(14-6-5-13(19)8-15(14)20)21-16(22)9-24-17(23)11-3-2-4-12(18)7-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 353.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 7838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).