tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate

C17H27NO3 — CID 11109146

IUPACtert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-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/C17H27NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h7,11,13-15,19H,8-9,12H2,1-5H3/b11-7+/t13-,14-,15-/m0/s1
InChIKeyYJRYORVMSMJJFW-NQDLHCNUSA-N
MW293.41 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate (PubChem CID 11109146) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate
PubChem CID11109146
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-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/C17H27NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h7,11,13-15,19H,8-9,12H2,1-5H3/b11-7+/t13-,14-,15-/m0/s1
InChIKeyYJRYORVMSMJJFW-NQDLHCNUSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11323900
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
tert-butyl (2S,6R)-2-[(E)-but-1-enyl]-6-methylpiperidine-1-carboxylate
CID 18717997
tert-butyl (2R,6S)-2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 18717999
tert-butyl 2-[(E)-but-1-enyl]-6-methylpiperidine-1-carboxylate
CID 22620185
tert-butyl 2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 22620191
tert-butyl 2-methyl-6-[(E)-prop-1-enyl]piperidine-1-carboxylate
CID 22620206
tert-butyl (2R,6S)-2-methyl-6-pent-1-enylpiperidine-1-carboxylate
CID 67498450
trans-N-Boc-2-(1-pentenyl)-6-methylpiperidine
CID 67498452
tert-butyl 2-[(E)-hept-1-enyl]piperidine-1-carboxylate
CID 67498715
N-Boc-2-(cis-1-Heptenyl)Piperidine
CID 67498718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate (CID 11109146) is tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-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 (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is YJRYORVMSMJJFW-NQDLHCNUSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-9-8-12-15(11-7-6-10-14(2)19)18(13)16(20)21-17(3,4)5/h7,11,13-15,19H,8-9,12H2,1-5H3/b11-7+/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[(E,5S)-5-hydroxyhex-1-en-3-ynyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11109146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).