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

C14H18FNO3 — CID 118414643

IUPAC(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC[C@H]1[C@@H](CO)NC(=O)[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C14H18FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,10,12,17H,7-9H2,1H3,(H,16,18)/t10-,12+,14+/m0/s1
InChIKeyBGFBXRCSVCDMPG-ZKYQVNSYSA-N
MW267.30 g/mol
LogP1.04
Rot. Bonds5

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

(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 118414643) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID118414643
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESC[C@H]1[C@@H](CO)NC(=O)[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C14H18FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,10,12,17H,7-9H2,1H3,(H,16,18)/t10-,12+,14+/m0/s1
InChIKeyBGFBXRCSVCDMPG-ZKYQVNSYSA-N
XLogP1.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 118414643) is (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one is C[C@H]1[C@@H](CO)NC(=O)[C@@]1(F)COCc1ccccc1.
What is the InChIKey of (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is BGFBXRCSVCDMPG-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10-12(7-17)16-13(18)14(10,15)9-19-8-11-5-3-2-4-6-11/h2-6,10,12,17H,7-9H2,1H3,(H,16,18)/t10-,12+,14+/m0/s1.
What are the key properties of (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 267.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 118414643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).