methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

C9H10F3NO3 — CID 114490496

IUPACmethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO3/c1-16-8(15)7(14)13-4-2-6(3-5-13)9(10,11)12/h2H,3-5H2,1H3
InChIKeyIGLZNYJEKPFALO-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.88
Rot. Bonds

About methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 114490496) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID114490496
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO3/c1-16-8(15)7(14)13-4-2-6(3-5-13)9(10,11)12/h2H,3-5H2,1H3
InChIKeyIGLZNYJEKPFALO-UHFFFAOYSA-N
XLogP0.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate
CID 169111012
2,2,2-Trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169111918
2-methoxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103856136
2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 104768753
2-(2-methoxyethoxy)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339661
2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339667
ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 114490493
2-ethoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772131
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772137
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772194
2-propan-2-yloxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772197
2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115968625

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 114490496) is methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is COC(=O)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is IGLZNYJEKPFALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-16-8(15)7(14)13-4-2-6(3-5-13)9(10,11)12/h2H,3-5H2,1H3.
What are the key properties of methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 237.18 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 114490496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).