tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C11H16F3NO2 — CID 162618656

IUPACtert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(7-15)11(12,13)14/h5H,4,6-7H2,1-3H3
InChIKeyMVCLTXSDDNPRPE-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.12
Rot. Bonds

About tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162618656) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162618656
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nametert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(7-15)11(12,13)14/h5H,4,6-7H2,1-3H3
InChIKeyMVCLTXSDDNPRPE-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate 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

tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141313728
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
CID 163971838
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162618656) is tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MVCLTXSDDNPRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-6-4-5-8(7-15)11(12,13)14/h5H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162618656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).