tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H20F3NO2 — CID 162414719

IUPACtert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyPQZZWIHTDSULTO-ZDUSSCGKSA-N
MW327.35 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162414719) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162414719
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyPQZZWIHTDSULTO-ZDUSSCGKSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 23601101
tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760833
Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276748
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162414719) is tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PQZZWIHTDSULTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162414719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).