(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate

C17H25N3O3 — CID 172880004

IUPAC(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OCC1CCN(C)C1c1cccnc1
InChIInChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)
InChIKeyWOXOYXFKTXCZIL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.53
Rot. Bonds7

About (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate

(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate (PubChem CID 172880004) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate
PubChem CID172880004
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OCC1CCN(C)C1c1cccnc1
InChIInChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)
InChIKeyWOXOYXFKTXCZIL-UHFFFAOYSA-N
XLogP1.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate?
The IUPAC name of (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate (CID 172880004) is (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate.
What is the SMILES notation for (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate?
The canonical SMILES for (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate is CCNC(=O)CCC(=O)OCC1CCN(C)C1c1cccnc1.
What is the InChIKey of (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate?
The InChIKey is WOXOYXFKTXCZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21).
What are the key properties of (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate?
(1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate has a molecular weight of 319.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-pyridin-3-ylpyrrolidin-3-yl)methyl 4-(ethylamino)-4-oxobutanoate is sourced from PubChem (CID 172880004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).