5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one

C16H25N3O4 — CID 72920843

IUPAC5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@@H]1CO
InChIInChI=1S/C16H25N3O4/c1-18(5-6-23-2)8-13-9-19(10-14(13)11-20)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,17,21)/t13-,14-/m1/s1
InChIKeyZTWDHZRXRCNKRF-ZIAGYGMSSA-N
MW323.39 g/mol
LogP-0.37
Rot. Bonds7

About 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one

5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 72920843) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID72920843
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@@H]1CO
InChIInChI=1S/C16H25N3O4/c1-18(5-6-23-2)8-13-9-19(10-14(13)11-20)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,17,21)/t13-,14-/m1/s1
InChIKeyZTWDHZRXRCNKRF-ZIAGYGMSSA-N
XLogP-0.37
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one (CID 72920843) is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@@H]1CO.
What is the InChIKey of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is ZTWDHZRXRCNKRF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-18(5-6-23-2)8-13-9-19(10-14(13)11-20)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,17,21)/t13-,14-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 323.39 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 72920843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).