3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

C20H17FN2O4 — CID 75368163

IUPAC3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)c1c(-c2ccc(F)cc2)noc1C(=O)O
InChIInChI=1S/C20H17FN2O4/c1-12(22-16(24)11-13-5-3-2-4-6-13)17-18(23-27-19(17)20(25)26)14-7-9-15(21)10-8-14/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyLEDNHCHRZAMSCW-GFCCVEGCSA-N
MW368.36 g/mol
LogP3.60
Rot. Bonds6

About 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 75368163) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
PubChem CID75368163
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)c1c(-c2ccc(F)cc2)noc1C(=O)O
InChIInChI=1S/C20H17FN2O4/c1-12(22-16(24)11-13-5-3-2-4-6-13)17-18(23-27-19(17)20(25)26)14-7-9-15(21)10-8-14/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyLEDNHCHRZAMSCW-GFCCVEGCSA-N
XLogP3.60
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
N-(4-fluorobenzyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 673491
US10759813, Example 12-9
CID 89961858
US10759813, Example 12-8
CID 89961908
(2R)-2-amino-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527336
5-methyl-3-phenyl-N-(3-phenylpropyl)-1,2-oxazole-4-carboxamide
CID 3286571
N-(2-hydroxy-2-phenylethyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 2812771
5-methyl-3-phenyl-N-(1-phenylethyl)-4-isoxazolecarboxamide
CID 2862071
(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid
CID 84973130
US10759813, Example 12-7
CID 89962476
N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44530303
4-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 75368158

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (CID 75368163) is 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is C[C@@H](NC(=O)Cc1ccccc1)c1c(-c2ccc(F)cc2)noc1C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is LEDNHCHRZAMSCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-12(22-16(24)11-13-5-3-2-4-6-13)17-18(23-27-19(17)20(25)26)14-7-9-15(21)10-8-14/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 75368163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).