(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate

C13H23NO2 — CID 66660803

IUPAC(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C13H23NO2/c1-6-8-11(15)16-14-12(2,3)9-7-10-13(14,4)5/h6,8H,7,9-10H2,1-5H3/b8-6+
InChIKeyXOLWFLZHZRERTN-SOFGYWHQSA-N
MW225.33 g/mol
LogP3.06
Rot. Bonds2

About (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate

(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate (PubChem CID 66660803) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate
PubChem CID66660803
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C13H23NO2/c1-6-8-11(15)16-14-12(2,3)9-7-10-13(14,4)5/h6,8H,7,9-10H2,1-5H3/b8-6+
InChIKeyXOLWFLZHZRERTN-SOFGYWHQSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate (CID 66660803) is (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate is C/C=C/C(=O)ON1C(C)(C)CCCC1(C)C.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate?
The InChIKey is XOLWFLZHZRERTN-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-8-11(15)16-14-12(2,3)9-7-10-13(14,4)5/h6,8H,7,9-10H2,1-5H3/b8-6+.
What are the key properties of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate?
(2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-but-2-enoate is sourced from PubChem (CID 66660803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).