tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate

C27H46N2O5 — CID 11225357

IUPACtert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate
SMILESCCCC/C=C/C=C/CCCCC[C@@H]1C[C@@H](OC(C)=O)[C@@H](NC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H46N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-19-25(33-22(3)31)24(28-21(2)30)20-29(23)26(32)34-27(4,5)6/h10-13,23-25H,7-9,14-20H2,1-6H3,(H,28,30)/b11-10+,13-12+/t23-,24+,25-/m1/s1
InChIKeyFJRYEOIJUITMIU-VYHUIDMOSA-N
MW478.67 g/mol
LogP5.69
Rot. Bonds12

About tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate

tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate (PubChem CID 11225357) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate
PubChem CID11225357
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
IUPAC Nametert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate
SMILESCCCC/C=C/C=C/CCCCC[C@@H]1C[C@@H](OC(C)=O)[C@@H](NC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H46N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-19-25(33-22(3)31)24(28-21(2)30)20-29(23)26(32)34-27(4,5)6/h10-13,23-25H,7-9,14-20H2,1-6H3,(H,28,30)/b11-10+,13-12+/t23-,24+,25-/m1/s1
InChIKeyFJRYEOIJUITMIU-VYHUIDMOSA-N
XLogP5.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate (CID 11225357) is tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate is CCCC/C=C/C=C/CCCCC[C@@H]1C[C@@H](OC(C)=O)[C@@H](NC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate?
The InChIKey is FJRYEOIJUITMIU-VYHUIDMOSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-19-25(33-22(3)31)24(28-21(2)30)20-29(23)26(32)34-27(4,5)6/h10-13,23-25H,7-9,14-20H2,1-6H3,(H,28,30)/b11-10+,13-12+/t23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate?
tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 11225357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).