[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C22H23F2NO5 — CID 7444968

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2NO5/c1-14(19-9-6-16(23)11-20(19)24)25-21(26)13-30-22(27)15-4-7-17(8-5-15)29-12-18-3-2-10-28-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyXVJPJXOINGUCEN-RDTXWAMCSA-N
MW419.42 g/mol
LogP3.56
Rot. Bonds8

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7444968) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7444968
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2NO5/c1-14(19-9-6-16(23)11-20(19)24)25-21(26)13-30-22(27)15-4-7-17(8-5-15)29-12-18-3-2-10-28-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyXVJPJXOINGUCEN-RDTXWAMCSA-N
XLogP3.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7445691
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2559601
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791391
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017474

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7444968) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is XVJPJXOINGUCEN-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-14(19-9-6-16(23)11-20(19)24)25-21(26)13-30-22(27)15-4-7-17(8-5-15)29-12-18-3-2-10-28-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,25,26)/t14-,18-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 419.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7444968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).