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

C31H50N2O3 — CID 86714327

IUPACtert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-27-28-23-25-33(26-24-28)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,28H,5,8,11,14,17,20-27H2,1-4H3,(H,32,34)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyPDCNIMDCCSBMON-WMPRHZDHSA-N
MW498.75 g/mol
LogP7.67
Rot. Bonds15

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

tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 86714327) has the molecular formula C31H50N2O3 and a molecular weight of 498.75 g/mol. Its IUPAC name is tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID86714327
Molecular FormulaC31H50N2O3
Molecular Weight498.75 g/mol
Exact Mass498.38
IUPAC Nametert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-27-28-23-25-33(26-24-28)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,28H,5,8,11,14,17,20-27H2,1-4H3,(H,32,34)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyPDCNIMDCCSBMON-WMPRHZDHSA-N
XLogP7.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.67
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate (CID 86714327) is tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is PDCNIMDCCSBMON-WMPRHZDHSA-N. The full InChI is InChI=1S/C31H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-27-28-23-25-33(26-24-28)30(35)36-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,28H,5,8,11,14,17,20-27H2,1-4H3,(H,32,34)/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 498.75 g/mol, XLogP of 7.67, 15 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,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).