(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate

C20H22N2O4 — CID 166262228

IUPAC(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCC(C)c1ccc(C(=O)OCC2(c3ccccc3)CNC(=O)C2)c(=O)[nH]1
InChIInChI=1S/C20H22N2O4/c1-13(2)16-9-8-15(18(24)22-16)19(25)26-12-20(10-17(23)21-11-20)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXYTVZAOWVUCHNB-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.11
Rot. Bonds5

About (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate

(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 166262228) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID166262228
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCC(C)c1ccc(C(=O)OCC2(c3ccccc3)CNC(=O)C2)c(=O)[nH]1
InChIInChI=1S/C20H22N2O4/c1-13(2)16-9-8-15(18(24)22-16)19(25)26-12-20(10-17(23)21-11-20)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXYTVZAOWVUCHNB-UHFFFAOYSA-N
XLogP2.11
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate (CID 166262228) is (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate is CC(C)c1ccc(C(=O)OCC2(c3ccccc3)CNC(=O)C2)c(=O)[nH]1.
What is the InChIKey of (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is XYTVZAOWVUCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)16-9-8-15(18(24)22-16)19(25)26-12-20(10-17(23)21-11-20)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate?
(5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3-phenylpyrrolidin-3-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 166262228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).