ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C14H13F3N2O4 — CID 7028451

IUPACethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@](O)(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-23-12(21)13(22,14(15,16)17)7-11(20)19-10-5-3-9(8-18)4-6-10/h3-6,22H,2,7H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyRVYJYFATDOZCAL-ZDUSSCGKSA-N
MW330.26 g/mol
LogP1.74
Rot. Bonds5

About ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 7028451) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID7028451
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Nameethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@@](O)(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-23-12(21)13(22,14(15,16)17)7-11(20)19-10-5-3-9(8-18)4-6-10/h3-6,22H,2,7H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyRVYJYFATDOZCAL-ZDUSSCGKSA-N
XLogP1.74
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
CID 97307855
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4119037
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
CID 6930402
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
3-(4-cyanoanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039917
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
N-(4-cyanophenyl)pentanamide
CID 2162994

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 7028451) is ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)[C@@](O)(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is RVYJYFATDOZCAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-23-12(21)13(22,14(15,16)17)7-11(20)19-10-5-3-9(8-18)4-6-10/h3-6,22H,2,7H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 330.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 7028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).