tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate

C26H49N3O4 — CID 54037821

IUPACtert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O4/c1-5-6-7-8-9-10-11-12-13-14-18-24(31)29-19-16-15-17-22(29)20-27-23(30)21-28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyLKFIXCDQMPBNEQ-UHFFFAOYSA-N
MW467.70 g/mol
LogP5.32
Rot. Bonds15

About tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate (PubChem CID 54037821) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate
PubChem CID54037821
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Nametert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O4/c1-5-6-7-8-9-10-11-12-13-14-18-24(31)29-19-16-15-17-22(29)20-27-23(30)21-28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyLKFIXCDQMPBNEQ-UHFFFAOYSA-N
XLogP5.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate (CID 54037821) is tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate is CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate?
The InChIKey is LKFIXCDQMPBNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-5-6-7-8-9-10-11-12-13-14-18-24(31)29-19-16-15-17-22(29)20-27-23(30)21-28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate has a molecular weight of 467.70 g/mol, XLogP of 5.32, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[(1-tridecanoylpiperidin-2-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 54037821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).