3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid

C13H23NO2 — CID 54305382

IUPAC3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1C(C)(C)CC(C=CC(=O)O)CC1(C)C
InChIInChI=1S/C13H23NO2/c1-12(2)8-10(6-7-11(15)16)9-13(3,4)14(12)5/h6-7,10H,8-9H2,1-5H3,(H,15,16)
InChIKeySHCXLUZNXHXNAS-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds2

About 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid

3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 54305382) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid
PubChem CID54305382
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1C(C)(C)CC(C=CC(=O)O)CC1(C)C
InChIInChI=1S/C13H23NO2/c1-12(2)8-10(6-7-11(15)16)9-13(3,4)14(12)5/h6-7,10H,8-9H2,1-5H3,(H,15,16)
InChIKeySHCXLUZNXHXNAS-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
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 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid (CID 54305382) is 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid is CN1C(C)(C)CC(C=CC(=O)O)CC1(C)C.
What is the InChIKey of 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is SHCXLUZNXHXNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2)8-10(6-7-11(15)16)9-13(3,4)14(12)5/h6-7,10H,8-9H2,1-5H3,(H,15,16).
What are the key properties of 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid?
3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 54305382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).