tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate

C18H25NO2 — CID 102110282

IUPACtert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1C(c2ccccc2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-16-15(14-10-7-6-8-11-14)12-9-13-19(16)17(20)21-18(2,3)4/h6-12,15-16H,5,13H2,1-4H3
InChIKeyDBPFBMUYMGLHGY-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102110282) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102110282
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1C(c2ccccc2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-16-15(14-10-7-6-8-11-14)12-9-13-19(16)17(20)21-18(2,3)4/h6-12,15-16H,5,13H2,1-4H3
InChIKeyDBPFBMUYMGLHGY-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.36
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 (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 176819673
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
CID 11207712
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102110282) is tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1C(c2ccccc2)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DBPFBMUYMGLHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-16-15(14-10-7-6-8-11-14)12-9-13-19(16)17(20)21-18(2,3)4/h6-12,15-16H,5,13H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102110282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).