[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C20H17F2NO4 — CID 7292191

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)oc2ccccc12
InChIInChI=1S/C20H17F2NO4/c1-11-14-5-3-4-6-17(14)27-19(11)20(25)26-10-18(24)23-12(2)15-8-7-13(21)9-16(15)22/h3-9,12H,10H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyPVSIBIJDOSLETK-LBPRGKRZSA-N
MW373.36 g/mol
LogP4.05
Rot. Bonds5

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

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7292191) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7292191
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)oc2ccccc12
InChIInChI=1S/C20H17F2NO4/c1-11-14-5-3-4-6-17(14)27-19(11)20(25)26-10-18(24)23-12(2)15-8-7-13(21)9-16(15)22/h3-9,12H,10H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyPVSIBIJDOSLETK-LBPRGKRZSA-N
XLogP4.05
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484632
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968245
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014093
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536600
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789937

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7292191) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)oc2ccccc12.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PVSIBIJDOSLETK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-11-14-5-3-4-6-17(14)27-19(11)20(25)26-10-18(24)23-12(2)15-8-7-13(21)9-16(15)22/h3-9,12H,10H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 373.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7292191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).