ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate

C24H24ClFN2O6 — CID 158708173

IUPACethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)CN(CC(=O)c1cc(=O)[nH]o1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C24H24ClFN2O6/c1-3-33-23(31)24(2,32)14-28(13-20(29)21-11-22(30)27-34-21)12-15-4-6-16(7-5-15)18-10-17(25)8-9-19(18)26/h4-11,32H,3,12-14H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyXZBFEINDDGYMTD-XMMPIXPASA-N
MW490.92 g/mol
LogP3.43
Rot. Bonds10

About ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate

ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 158708173) has the molecular formula C24H24ClFN2O6 and a molecular weight of 490.92 g/mol. Its IUPAC name is ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID158708173
Molecular FormulaC24H24ClFN2O6
Molecular Weight490.92 g/mol
Exact Mass490.13
IUPAC Nameethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)CN(CC(=O)c1cc(=O)[nH]o1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C24H24ClFN2O6/c1-3-33-23(31)24(2,32)14-28(13-20(29)21-11-22(30)27-34-21)12-15-4-6-16(7-5-15)18-10-17(25)8-9-19(18)26/h4-11,32H,3,12-14H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyXZBFEINDDGYMTD-XMMPIXPASA-N
XLogP3.43
TPSA112.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate (CID 158708173) is ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate is CCOC(=O)[C@](C)(O)CN(CC(=O)c1cc(=O)[nH]o1)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is XZBFEINDDGYMTD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24ClFN2O6/c1-3-33-23(31)24(2,32)14-28(13-20(29)21-11-22(30)27-34-21)12-15-4-6-16(7-5-15)18-10-17(25)8-9-19(18)26/h4-11,32H,3,12-14H2,1-2H3,(H,27,30)/t24-/m1/s1.
What are the key properties of ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 490.92 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(3-oxo-1,2-oxazol-5-yl)ethyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 158708173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).