(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol

C12H16FNO2 — CID 90059633

IUPAC(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1[C@@H](F)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H16FNO2/c13-12-10(8-15)14(7-11(12)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyCDZAIUQKBSTIAE-IJLUTSLNSA-N
MW225.26 g/mol
LogP0.56
Rot. Bonds3

About (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol

(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 90059633) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID90059633
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1[C@@H](F)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H16FNO2/c13-12-10(8-15)14(7-11(12)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyCDZAIUQKBSTIAE-IJLUTSLNSA-N
XLogP0.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol 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,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol (CID 90059633) is (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol is OC[C@@H]1[C@@H](F)[C@H](O)CN1Cc1ccccc1.
What is the InChIKey of (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is CDZAIUQKBSTIAE-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H16FNO2/c13-12-10(8-15)14(7-11(12)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
(3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 225.26 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-benzyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 90059633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).