ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate

C11H15F3N2O3 — CID 114489920

IUPACethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCOC(=O)C(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c1-2-19-10(18)8(15)9(17)16-5-3-7(4-6-16)11(12,13)14/h3,8H,2,4-6,15H2,1H3
InChIKeyREODJUQTAKUGMM-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate

ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate (PubChem CID 114489920) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
PubChem CID114489920
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCOC(=O)C(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c1-2-19-10(18)8(15)9(17)16-5-3-7(4-6-16)11(12,13)14/h3,8H,2,4-6,15H2,1H3
InChIKeyREODJUQTAKUGMM-UHFFFAOYSA-N
XLogP0.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489761
ethyl 2-amino-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 106313759
ethyl 2-amino-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409125
ethyl 2-amino-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114409532
ethyl 2-amino-3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoate
CID 114409895
ethyl 2-amino-3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanoate
CID 114460035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate (CID 114489920) is ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate is CCOC(=O)C(N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The InChIKey is REODJUQTAKUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-19-10(18)8(15)9(17)16-5-3-7(4-6-16)11(12,13)14/h3,8H,2,4-6,15H2,1H3.
What are the key properties of ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate has a molecular weight of 280.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate is sourced from PubChem (CID 114489920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).