(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide

C18H17N3O4 — CID 97265024

IUPAC(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccncc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c1-21-16(22)9-13(18(23)20-12-4-6-19-7-5-12)17(21)11-2-3-14-15(8-11)25-10-24-14/h2-8,13,17H,9-10H2,1H3,(H,19,20,23)/t13-,17-/m0/s1
InChIKeyDYBCSRUHJOXVRV-GUYCJALGSA-N
MW339.35 g/mol
LogP1.97
Rot. Bonds3

About (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide

(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide (PubChem CID 97265024) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
PubChem CID97265024
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccncc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c1-21-16(22)9-13(18(23)20-12-4-6-19-7-5-12)17(21)11-2-3-14-15(8-11)25-10-24-14/h2-8,13,17H,9-10H2,1H3,(H,19,20,23)/t13-,17-/m0/s1
InChIKeyDYBCSRUHJOXVRV-GUYCJALGSA-N
XLogP1.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide (CID 97265024) is (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)Nc2ccncc2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide?
The InChIKey is DYBCSRUHJOXVRV-GUYCJALGSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21-16(22)9-13(18(23)20-12-4-6-19-7-5-12)17(21)11-2-3-14-15(8-11)25-10-24-14/h2-8,13,17H,9-10H2,1H3,(H,19,20,23)/t13-,17-/m0/s1.
What are the key properties of (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide?
(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1,3-benzodioxol-5-yl)-1-methyl-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97265024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).