[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate

C17H13Cl2F2NO3 — CID 2515584

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2F2NO3/c1-9(11-6-5-10(18)7-12(11)19)22-15(23)8-25-17(24)16-13(20)3-2-4-14(16)21/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyKMBAQYPARPGIAI-VIFPVBQESA-N
MW388.20 g/mol
LogP4.31
Rot. Bonds5

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2515584) has the molecular formula C17H13Cl2F2NO3 and a molecular weight of 388.20 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2515584
Molecular FormulaC17H13Cl2F2NO3
Molecular Weight388.20 g/mol
Exact Mass387.02
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2F2NO3/c1-9(11-6-5-10(18)7-12(11)19)22-15(23)8-25-17(24)16-13(20)3-2-4-14(16)21/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyKMBAQYPARPGIAI-VIFPVBQESA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820806
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007241
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666368
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613267
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803144
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate (CID 2515584) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate is C[C@H](NC(=O)COC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is KMBAQYPARPGIAI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2F2NO3/c1-9(11-6-5-10(18)7-12(11)19)22-15(23)8-25-17(24)16-13(20)3-2-4-14(16)21/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 388.20 g/mol, XLogP of 4.31, 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-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2515584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).