tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C16H20FNO2 — CID 85470675

IUPACtert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H](c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-8,10,13H,9,11H2,1-3H3/t13-/m1/s1
InChIKeyJRRGAWZTOAKACK-CYBMUJFWSA-N
MW277.34 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 85470675) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID85470675
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Nametert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H](c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-8,10,13H,9,11H2,1-3H3/t13-/m1/s1
InChIKeyJRRGAWZTOAKACK-CYBMUJFWSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(4-fluorobenzyl)piperidine-1-carboxylate
CID 69121570
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
tert-Butyl 4-(aminomethyl)-4-(2-fluorobenzyl)piperidine-1-carboxylate
CID 86276749
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
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
tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 85470675) is tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C[C@@H](c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JRRGAWZTOAKACK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-8,10,13H,9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-fluorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 85470675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).