(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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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).