5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one

C12H14BrFN2O3 — CID 128988260

IUPAC5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H14BrFN2O3/c13-8-1-2-11(18)15(4-8)6-12(19)16-5-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,5-7H2/t9-,10-/m0/s1
InChIKeyKWNJTBSWEPHCNO-UWVGGRQHSA-N
MW333.16 g/mol
LogP0.54
Rot. Bonds3

About 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one

5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 128988260) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID128988260
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H14BrFN2O3/c13-8-1-2-11(18)15(4-8)6-12(19)16-5-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,5-7H2/t9-,10-/m0/s1
InChIKeyKWNJTBSWEPHCNO-UWVGGRQHSA-N
XLogP0.54
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one 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 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one (CID 128988260) is 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1cc(Br)ccc1=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is KWNJTBSWEPHCNO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c13-8-1-2-11(18)15(4-8)6-12(19)16-5-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,5-7H2/t9-,10-/m0/s1.
What are the key properties of 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one?
5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 333.16 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 128988260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).