4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid

C14H25NO2 — CID 69498716

IUPAC4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
SMILESCN1C(C)(C)CC(CC=CC(=O)O)CC1(C)C
InChIInChI=1S/C14H25NO2/c1-13(2)9-11(7-6-8-12(16)17)10-14(3,4)15(13)5/h6,8,11H,7,9-10H2,1-5H3,(H,16,17)
InChIKeyBEYMIGSVBITHAF-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.92
Rot. Bonds3

About 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid

4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid (PubChem CID 69498716) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
PubChem CID69498716
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
SMILESCN1C(C)(C)CC(CC=CC(=O)O)CC1(C)C
InChIInChI=1S/C14H25NO2/c1-13(2)9-11(7-6-8-12(16)17)10-14(3,4)15(13)5/h6,8,11H,7,9-10H2,1-5H3,(H,16,17)
InChIKeyBEYMIGSVBITHAF-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The IUPAC name of 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid (CID 69498716) is 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid.
What is the SMILES notation for 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The canonical SMILES for 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid is CN1C(C)(C)CC(CC=CC(=O)O)CC1(C)C.
What is the InChIKey of 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The InChIKey is BEYMIGSVBITHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2)9-11(7-6-8-12(16)17)10-14(3,4)15(13)5/h6,8,11H,7,9-10H2,1-5H3,(H,16,17).
What are the key properties of 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid is sourced from PubChem (CID 69498716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).