tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H25NO2 — CID 156708984

IUPACtert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(\C=C)C1=CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C17H25NO2/c1-7-9-14(8-2)15-10-11-18(13(3)12-15)16(19)20-17(4,5)6/h7-10,13H,1-2,11-12H2,3-6H3/b14-9+
InChIKeyBHMRBTOPJFLIQO-NTEUORMPSA-N
MW275.39 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156708984) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156708984
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(\C=C)C1=CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C17H25NO2/c1-7-9-14(8-2)15-10-11-18(13(3)12-15)16(19)20-17(4,5)6/h7-10,13H,1-2,11-12H2,3-6H3/b14-9+
InChIKeyBHMRBTOPJFLIQO-NTEUORMPSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156708984) is tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is C=C/C=C(\C=C)C1=CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BHMRBTOPJFLIQO-NTEUORMPSA-N. The full InChI is InChI=1S/C17H25NO2/c1-7-9-14(8-2)15-10-11-18(13(3)12-15)16(19)20-17(4,5)6/h7-10,13H,1-2,11-12H2,3-6H3/b14-9+.
What are the key properties of tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156708984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).