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

C15H20N2O3 — CID 80632883

IUPAC(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C15H20N2O3/c1-20-11-13-6-8-17(9-7-13)14-4-2-12(10-16-14)3-5-15(18)19/h2-5,10,13H,6-9,11H2,1H3,(H,18,19)/b5-3+
InChIKeyMZNPPAWPUFVHQX-HWKANZROSA-N
MW276.34 g/mol
LogP2.04
Rot. Bonds5

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

(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80632883) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
PubChem CID80632883
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C15H20N2O3/c1-20-11-13-6-8-17(9-7-13)14-4-2-12(10-16-14)3-5-15(18)19/h2-5,10,13H,6-9,11H2,1H3,(H,18,19)/b5-3+
InChIKeyMZNPPAWPUFVHQX-HWKANZROSA-N
XLogP2.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.04
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-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632941
[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]methanol
CID 63971176
6-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129371025
(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 106587919
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
[(3R)-3-(methoxymethyl)piperidin-1-yl]-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]methanone
CID 28957540
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 82750549
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid (CID 80632883) is (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid is COCC1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1.
What is the InChIKey of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is MZNPPAWPUFVHQX-HWKANZROSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-11-13-6-8-17(9-7-13)14-4-2-12(10-16-14)3-5-15(18)19/h2-5,10,13H,6-9,11H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.04, 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]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80632883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).