tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate

C31H52N2O2 — CID 90033792

IUPACtert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate
SMILESCC/C=C\CC=CCC=CC/C=C\C/C=C\CCCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28-29-23-26-33(27-24-29)30(34)35-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6-,10-9?,13-12?,16-15-,19-18-
InChIKeyAMYJHPYTXHNADD-QDBUOATKSA-N
MW484.77 g/mol
LogP8.14
Rot. Bonds16

About tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90033792) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate
PubChem CID90033792
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Nametert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate
SMILESCC/C=C\CC=CCC=CC/C=C\C/C=C\CCCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28-29-23-26-33(27-24-29)30(34)35-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6-,10-9?,13-12?,16-15-,19-18-
InChIKeyAMYJHPYTXHNADD-QDBUOATKSA-N
XLogP8.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[(Z)-octadec-9-enoyl]amino]methyl]piperidine-1-carboxylate
CID 172470442
tert-Butyl 1,9-diazaspiro(5.5)undec-3-ene-9-carboxylate
CID 44118857
tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
CID 134956364
tert-butyl 4-[(Z)-2-cyanovinyl]piperidine-1-carboxylate
CID 67156012
tert-butyl 4-[(Z)-prop-1-enyl]piperidine-1-carboxylate
CID 144493286
Tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 86788331
tert-butyl 5-fluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544136
tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate
CID 142459330
Tert-butyl 4-prop-1-enylpiperidine-1-carboxylate
CID 131872267
tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 11955054
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303
tert-butyl (E)-3-(3,7-dimethylocta-2,6-dien-1-yl)piperidine-1-carboxylate
CID 145865666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate (CID 90033792) is tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate is CC/C=C\CC=CCC=CC/C=C\C/C=C\CCCCNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is AMYJHPYTXHNADD-QDBUOATKSA-N. The full InChI is InChI=1S/C31H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28-29-23-26-33(27-24-29)30(34)35-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6-,10-9?,13-12?,16-15-,19-18-.
What are the key properties of tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 484.77 g/mol, XLogP of 8.14, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90033792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).