tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate

C28H52N2O3 — CID 54553664

IUPACtert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-25-21-20-23-30(24-25)27(32)33-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H,29,31)
InChIKeyZLQXXMAAORPSAB-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.54
Rot. Bonds16

About tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate

tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate (PubChem CID 54553664) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate
PubChem CID54553664
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Nametert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-25-21-20-23-30(24-25)27(32)33-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H,29,31)
InChIKeyZLQXXMAAORPSAB-UHFFFAOYSA-N
XLogP7.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.54
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 3-(octadec-9-enoylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate (CID 54553664) is tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate is CCCCCCCCC=CCCCCCCCC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate?
The InChIKey is ZLQXXMAAORPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-25-21-20-23-30(24-25)27(32)33-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate?
tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate has a molecular weight of 464.74 g/mol, XLogP of 7.54, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(octadec-9-enoylamino)piperidine-1-carboxylate is sourced from PubChem (CID 54553664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).