1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid

C18H24N2O4 — CID 59454255

IUPAC1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(/C=C/C(=O)OC(C)(C)C)nc2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)8-7-13-6-5-12(9-19-13)14-10-20(4)11-15(14)17(22)23/h5-9,14-15H,10-11H2,1-4H3,(H,22,23)/b8-7+
InChIKeyQLAQGRHVTKHLCC-BQYQJAHWSA-N
MW332.40 g/mol
LogP2.17
Rot. Bonds4

About 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid

1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 59454255) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID59454255
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(/C=C/C(=O)OC(C)(C)C)nc2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)8-7-13-6-5-12(9-19-13)14-10-20(4)11-15(14)17(22)23/h5-9,14-15H,10-11H2,1-4H3,(H,22,23)/b8-7+
InChIKeyQLAQGRHVTKHLCC-BQYQJAHWSA-N
XLogP2.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid (CID 59454255) is 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid is CN1CC(C(=O)O)C(c2ccc(/C=C/C(=O)OC(C)(C)C)nc2)C1.
What is the InChIKey of 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QLAQGRHVTKHLCC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)8-7-13-6-5-12(9-19-13)14-10-20(4)11-15(14)17(22)23/h5-9,14-15H,10-11H2,1-4H3,(H,22,23)/b8-7+.
What are the key properties of 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid?
1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59454255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).