4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one

C14H17FN2O3 — CID 128979585

IUPAC4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one
SMILESCC1(C)OC(=O)c2c1ccnc2N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H17FN2O3/c1-14(2)10-3-4-16-12(11(10)13(19)20-14)17-6-8(15)5-9(17)7-18/h3-4,8-9,18H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyLXWQXZFEIHUJMY-IUCAKERBSA-N
MW280.30 g/mol
LogP1.40
Rot. Bonds2

About 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one

4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one (PubChem CID 128979585) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one
PubChem CID128979585
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one
SMILESCC1(C)OC(=O)c2c1ccnc2N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H17FN2O3/c1-14(2)10-3-4-16-12(11(10)13(19)20-14)17-6-8(15)5-9(17)7-18/h3-4,8-9,18H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyLXWQXZFEIHUJMY-IUCAKERBSA-N
XLogP1.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one (CID 128979585) is 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one is CC1(C)OC(=O)c2c1ccnc2N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The InChIKey is LXWQXZFEIHUJMY-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14(2)10-3-4-16-12(11(10)13(19)20-14)17-6-8(15)5-9(17)7-18/h3-4,8-9,18H,5-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one?
4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one has a molecular weight of 280.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,1-dimethylfuro[3,4-c]pyridin-3-one is sourced from PubChem (CID 128979585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).