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

C20H21F2NO6 — CID 8610685

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c(OC)c1OC
InChIInChI=1S/C20H21F2NO6/c1-11(13-6-5-12(21)9-15(13)22)23-17(24)10-29-20(25)14-7-8-16(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3,(H,23,24)/t11-/m0/s1
InChIKeyGHYTZCGNZTXRMB-NSHDSACASA-N
MW409.39 g/mol
LogP3.02
Rot. Bonds8

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

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8610685) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID8610685
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c(OC)c1OC
InChIInChI=1S/C20H21F2NO6/c1-11(13-6-5-12(21)9-15(13)22)23-17(24)10-29-20(25)14-7-8-16(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3,(H,23,24)/t11-/m0/s1
InChIKeyGHYTZCGNZTXRMB-NSHDSACASA-N
XLogP3.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582011
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561111
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582016
N-[1-(2,4-difluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 51150413
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[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] 2-hydroxybenzoate
CID 7484632
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968245
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 8610685) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c(OC)c1OC.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is GHYTZCGNZTXRMB-NSHDSACASA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-11(13-6-5-12(21)9-15(13)22)23-17(24)10-29-20(25)14-7-8-16(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 409.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8610685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).