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

C13H16FNO3 — CID 118414602

IUPAC(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESO=C1N[C@H](CO)C[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C13H16FNO3/c14-13(6-11(7-16)15-12(13)17)9-18-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17)/t11-,13+/m0/s1
InChIKeyPIOSTEBHUZPRHH-WCQYABFASA-N
MW253.27 g/mol
LogP0.79
Rot. Bonds5

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

(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 118414602) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID118414602
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESO=C1N[C@H](CO)C[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C13H16FNO3/c14-13(6-11(7-16)15-12(13)17)9-18-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17)/t11-,13+/m0/s1
InChIKeyPIOSTEBHUZPRHH-WCQYABFASA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 118414602) is (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one is O=C1N[C@H](CO)C[C@@]1(F)COCc1ccccc1.
What is the InChIKey of (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is PIOSTEBHUZPRHH-WCQYABFASA-N. The full InChI is InChI=1S/C13H16FNO3/c14-13(6-11(7-16)15-12(13)17)9-18-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17)/t11-,13+/m0/s1.
What are the key properties of (3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(3R,5S)-3-fluoro-5-(hydroxymethyl)-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 253.27 g/mol, XLogP of 0.79, 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)-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 118414602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).