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

C16H24N2O2 — CID 176960356

IUPACtert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(N)/C=C\C(=C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(6-7-13(2)17)14-8-10-18(11-9-14)15(19)20-16(3,4)5/h6-8H,1-2,9-11,17H2,3-5H3/b7-6-
InChIKeyALBICQGYJPOZLS-SREVYHEPSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds3

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

tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176960356) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176960356
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(N)/C=C\C(=C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(6-7-13(2)17)14-8-10-18(11-9-14)15(19)20-16(3,4)5/h6-8H,1-2,9-11,17H2,3-5H3/b7-6-
InChIKeyALBICQGYJPOZLS-SREVYHEPSA-N
XLogP3.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88903546
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143486880
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-[N'-[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-N-methylidenecarbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175619070
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176960356) is tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C(N)/C=C\C(=C)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ALBICQGYJPOZLS-SREVYHEPSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(6-7-13(2)17)14-8-10-18(11-9-14)15(19)20-16(3,4)5/h6-8H,1-2,9-11,17H2,3-5H3/b7-6-.
What are the key properties of tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176960356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).