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

C17H20F3NO2 — CID 85470684

IUPACtert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h4,6-10,14H,5,11H2,1-3H3/t14-/m0/s1
InChIKeyDSMZFMGSDYIGAH-AWEZNQCLSA-N
MW327.35 g/mol
LogP4.94
Rot. Bonds1

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

tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 85470684) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID85470684
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h4,6-10,14H,5,11H2,1-3H3/t14-/m0/s1
InChIKeyDSMZFMGSDYIGAH-AWEZNQCLSA-N
XLogP4.94
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 ≤ 54.94
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-benzylpiperazine-1-carboxylate
CID 584330
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
3-[(S)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801
3-[(S)-1-(4-Difluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995958
1-Boc-2-phenyl-piperidin-4-one
CID 44558601
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6-diethylpiperidine-1-carboxylate
CID 137659550
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
ethyl N-benzhydryl-N-methylcarbamate
CID 10778396
tert-Butyl 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
CID 103645810
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 85470684) is tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DSMZFMGSDYIGAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)21-11-5-4-6-14(21)12-7-9-13(10-8-12)17(18,19)20/h4,6-10,14H,5,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 85470684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).