(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one

C14H16FNO3 — CID 144937063

IUPAC(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC=C1[C@@H](CO)NC(=O)[C@]1(F)COCc1ccccc1
InChIInChI=1S/C14H16FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,12,17H,1,7-9H2,(H,16,18)/t12-,14+/m1/s1
InChIKeyUTKKEQDAXWUZOR-OCCSQVGLSA-N
MW265.28 g/mol
LogP0.96
Rot. Bonds5

About (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one

(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 144937063) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID144937063
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC=C1[C@@H](CO)NC(=O)[C@]1(F)COCc1ccccc1
InChIInChI=1S/C14H16FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,12,17H,1,7-9H2,(H,16,18)/t12-,14+/m1/s1
InChIKeyUTKKEQDAXWUZOR-OCCSQVGLSA-N
XLogP0.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 144937063) is (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one is C=C1[C@@H](CO)NC(=O)[C@]1(F)COCc1ccccc1.
What is the InChIKey of (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is UTKKEQDAXWUZOR-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,12,17H,1,7-9H2,(H,16,18)/t12-,14+/m1/s1.
What are the key properties of (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 265.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-fluoro-5-(hydroxymethyl)-4-methylidene-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 144937063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).