(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one

C13H16FNO3 — CID 171651324

IUPAC(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](O)[C@@](C)(F)C2=O)cc1
InChIInChI=1S/C13H16FNO3/c1-13(14)11(16)8-15(12(13)17)7-9-3-5-10(18-2)6-4-9/h3-6,11,16H,7-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyICPKGDWVRGGMRN-WCQYABFASA-N
MW253.27 g/mol
LogP1.13
Rot. Bonds3

About (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one

(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one (PubChem CID 171651324) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
PubChem CID171651324
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](O)[C@@](C)(F)C2=O)cc1
InChIInChI=1S/C13H16FNO3/c1-13(14)11(16)8-15(12(13)17)7-9-3-5-10(18-2)6-4-9/h3-6,11,16H,7-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyICPKGDWVRGGMRN-WCQYABFASA-N
XLogP1.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-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 (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one (CID 171651324) is (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one is COc1ccc(CN2C[C@H](O)[C@@](C)(F)C2=O)cc1.
What is the InChIKey of (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The InChIKey is ICPKGDWVRGGMRN-WCQYABFASA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(14)11(16)8-15(12(13)17)7-9-3-5-10(18-2)6-4-9/h3-6,11,16H,7-8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one has a molecular weight of 253.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 171651324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).