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

C16H22N2O2 — CID 83218927

IUPAC(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCC(C)N1c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C16H22N2O2/c1-4-14-7-5-12(3)18(14)16-11(2)9-13(10-17-16)6-8-15(19)20/h6,8-10,12,14H,4-5,7H2,1-3H3,(H,19,20)/b8-6+
InChIKeyWMBYZHCDVCFJEL-SOFGYWHQSA-N
MW274.36 g/mol
LogP3.26
Rot. Bonds4

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

(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 83218927) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID83218927
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCC(C)N1c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C16H22N2O2/c1-4-14-7-5-12(3)18(14)16-11(2)9-13(10-17-16)6-8-15(19)20/h6,8-10,12,14H,4-5,7H2,1-3H3,(H,19,20)/b8-6+
InChIKeyWMBYZHCDVCFJEL-SOFGYWHQSA-N
XLogP3.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methylpyridine-3-carbaldehyde
CID 83220002
(E)-3-[6-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638020
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80634012
(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633319
(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638044
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
6-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 83219200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 83218927) is (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is CCC1CCC(C)N1c1ncc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WMBYZHCDVCFJEL-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-14-7-5-12(3)18(14)16-11(2)9-13(10-17-16)6-8-15(19)20/h6,8-10,12,14H,4-5,7H2,1-3H3,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 83218927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).