(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

C15H20N2O3 — CID 80633393

IUPAC(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCOC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1
InChIInChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17-7-5-13(20-2)6-8-17/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyGCSDZJYUWUEVMF-ONEGZZNKSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633393) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80633393
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCOC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1
InChIInChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17-7-5-13(20-2)6-8-17/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyGCSDZJYUWUEVMF-ONEGZZNKSA-N
XLogP2.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80633393) is (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is COC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1.
What is the InChIKey of (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GCSDZJYUWUEVMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17-7-5-13(20-2)6-8-17/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).