1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol

C12H16FNO3 — CID 114059264

IUPAC1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol
SMILESCC(O)c1cccc(F)c1N1CC(O)C(O)C1
InChIInChI=1S/C12H16FNO3/c1-7(15)8-3-2-4-9(13)12(8)14-5-10(16)11(17)6-14/h2-4,7,10-11,15-17H,5-6H2,1H3
InChIKeyJATACCOEOJFSTP-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.42
Rot. Bonds2

About 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol

1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol (PubChem CID 114059264) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol
PubChem CID114059264
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol
SMILESCC(O)c1cccc(F)c1N1CC(O)C(O)C1
InChIInChI=1S/C12H16FNO3/c1-7(15)8-3-2-4-9(13)12(8)14-5-10(16)11(17)6-14/h2-4,7,10-11,15-17H,5-6H2,1H3
InChIKeyJATACCOEOJFSTP-UHFFFAOYSA-N
XLogP0.42
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol (CID 114059264) is 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol is CC(O)c1cccc(F)c1N1CC(O)C(O)C1.
What is the InChIKey of 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol?
The InChIKey is JATACCOEOJFSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7(15)8-3-2-4-9(13)12(8)14-5-10(16)11(17)6-14/h2-4,7,10-11,15-17H,5-6H2,1H3.
What are the key properties of 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol?
1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol has a molecular weight of 241.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 114059264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).