tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H26N2O4 — CID 88903546

IUPACtert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C\C(C(=O)OC)=C(/N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-6-7-8-14(16(21)23-5)15(19)13-9-11-20(12-10-13)17(22)24-18(2,3)4/h6-9H,1,10-12,19H2,2-5H3/b8-7-,15-14+
InChIKeyDXFDGSQWRFWIPH-QSAGCDLMSA-N
MW334.42 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88903546) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88903546
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C\C(C(=O)OC)=C(/N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-6-7-8-14(16(21)23-5)15(19)13-9-11-20(12-10-13)17(22)24-18(2,3)4/h6-9H,1,10-12,19H2,2-5H3/b8-7-,15-14+
InChIKeyDXFDGSQWRFWIPH-QSAGCDLMSA-N
XLogP2.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176960356
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 173482084
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
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
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
1-methoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 70614874
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 177339635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88903546) is tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C/C=C\C(C(=O)OC)=C(/N)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DXFDGSQWRFWIPH-QSAGCDLMSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-6-7-8-14(16(21)23-5)15(19)13-9-11-20(12-10-13)17(22)24-18(2,3)4/h6-9H,1,10-12,19H2,2-5H3/b8-7-,15-14+.
What are the key properties of tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88903546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).