(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate

C13H21NO2 — CID 89042777

IUPAC(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(=C)N(C)C(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-9(2)12(15)16-11-7-10(3)14(6)13(4,5)8-11/h11H,1,3,7-8H2,2,4-6H3
InChIKeyCJBTWRFZFLMZJI-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.49
Rot. Bonds2

About (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate

(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate (PubChem CID 89042777) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
PubChem CID89042777
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(=C)N(C)C(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-9(2)12(15)16-11-7-10(3)14(6)13(4,5)8-11/h11H,1,3,7-8H2,2,4-6H3
InChIKeyCJBTWRFZFLMZJI-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.49
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 (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate (CID 89042777) is (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(=C)N(C)C(C)(C)C1.
What is the InChIKey of (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate?
The InChIKey is CJBTWRFZFLMZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)12(15)16-11-7-10(3)14(6)13(4,5)8-11/h11H,1,3,7-8H2,2,4-6H3.
What are the key properties of (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate?
(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89042777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).