tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate

C26H39NO4 — CID 11774728

IUPACtert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H](/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C26H39NO4/c1-20-12-11-17-23(27(20)25(29)31-26(3,4)5)16-10-9-13-21(2)30-24(28)19-18-22-14-7-6-8-15-22/h9-10,13-14,16,18-21,23H,6-8,11-12,15,17H2,1-5H3/b13-9-,16-10+,19-18+/t20-,21-,23+/m0/s1
InChIKeyXPDIHTILKATSDC-DAQGIORDSA-N
MW429.60 g/mol
LogP6.27
Rot. Bonds6

About tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate (PubChem CID 11774728) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
PubChem CID11774728
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Nametert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H](/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C26H39NO4/c1-20-12-11-17-23(27(20)25(29)31-26(3,4)5)16-10-9-13-21(2)30-24(28)19-18-22-14-7-6-8-15-22/h9-10,13-14,16,18-21,23H,6-8,11-12,15,17H2,1-5H3/b13-9-,16-10+,19-18+/t20-,21-,23+/m0/s1
InChIKeyXPDIHTILKATSDC-DAQGIORDSA-N
XLogP6.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E)-pent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 20709372
[(Z,2R)-5-butoxy-5-hydroxypent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 66696465
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
CID 24774507
methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 58630625
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
CID 88912314
tert-butyl (6S)-2-methyl-6-(4-methylpentyl)piperidine-1-carboxylate
CID 70015662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate (CID 11774728) is tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate is C[C@@H](/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)OC(=O)/C=C/C1=CCCCC1.
What is the InChIKey of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is XPDIHTILKATSDC-DAQGIORDSA-N. The full InChI is InChI=1S/C26H39NO4/c1-20-12-11-17-23(27(20)25(29)31-26(3,4)5)16-10-9-13-21(2)30-24(28)19-18-22-14-7-6-8-15-22/h9-10,13-14,16,18-21,23H,6-8,11-12,15,17H2,1-5H3/b13-9-,16-10+,19-18+/t20-,21-,23+/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11774728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).