tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate

C17H29NO3 — CID 11323900

IUPACtert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@H](O)/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h6-7,10-11,13-15,19H,8-9,12H2,1-5H3/b10-6-,11-7+/t13-,14-,15+/m0/s1
InChIKeyARSIQBPOSPVQRC-JBQRHXCCSA-N
MW295.42 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate (PubChem CID 11323900) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
PubChem CID11323900
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@H](O)/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h6-7,10-11,13-15,19H,8-9,12H2,1-5H3/b10-6-,11-7+/t13-,14-,15+/m0/s1
InChIKeyARSIQBPOSPVQRC-JBQRHXCCSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.66
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 (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate
CID 118889566
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CID 11109146
tert-butyl (2R,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 15286430
tert-butyl (2S,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate
CID 101119217
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CID 102311325
N-(t-Butyloxycarbonyl)-2-[(2E)-1-hydroxy-2-nonenyl]piperidine
CID 132427773
tert-butyl (3E)-3-ethylidene-4-hydroxypiperidine-1-carboxylate
CID 23000833
1-(t-Butoxycarbonyl)-3-ethylidene-4-hydroxypiperidine
CID 54539829
tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 58545176
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
tert-butyl (3Z)-3-(2-hydroxyethylidene)piperidine-1-carboxylate
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Tert-butyl 3-(2-hydroxyethylidene)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate (CID 11323900) is tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate is C[C@H](O)/C=C\C=C\[C@@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is ARSIQBPOSPVQRC-JBQRHXCCSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h6-7,10-11,13-15,19H,8-9,12H2,1-5H3/b10-6-,11-7+/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11323900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).