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

C16H22N2O3 — CID 80638023

IUPAC(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1
InChIInChI=1S/C16H22N2O3/c1-12-9-14(3-4-15(19)20)10-17-16(12)18-7-5-13(6-8-18)11-21-2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,20)/b4-3+
InChIKeyHMLWLZNGPAQAPQ-ONEGZZNKSA-N
MW290.36 g/mol
LogP2.35
Rot. Bonds5

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

(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638023) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80638023
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1
InChIInChI=1S/C16H22N2O3/c1-12-9-14(3-4-15(19)20)10-17-16(12)18-7-5-13(6-8-18)11-21-2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,20)/b4-3+
InChIKeyHMLWLZNGPAQAPQ-ONEGZZNKSA-N
XLogP2.35
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.35
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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Related Compounds

(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyridine-3-carbaldehyde
CID 80632225
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80634012
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633319
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 106587919
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638020
6-[3-(methoxymethyl)piperidin-1-yl]-5-methylpyridine-3-carbaldehyde
CID 106587511
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80638023) is (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid is COCC1CCN(c2ncc(/C=C/C(=O)O)cc2C)CC1.
What is the InChIKey of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HMLWLZNGPAQAPQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-9-14(3-4-15(19)20)10-17-16(12)18-7-5-13(6-8-18)11-21-2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).