(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one

C22H26FNO3 — CID 59985000

IUPAC(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C22H26FNO3/c1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h3-8,14-15,18,21,25H,2,9-13H2,1H3/t18-,21?/m0/s1
InChIKeyTZOWGTGZGDUNTK-YMXDCFFPSA-N
MW371.45 g/mol
LogP4.83
Rot. Bonds8

About (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one

(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one (PubChem CID 59985000) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one
PubChem CID59985000
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C22H26FNO3/c1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h3-8,14-15,18,21,25H,2,9-13H2,1H3/t18-,21?/m0/s1
InChIKeyTZOWGTGZGDUNTK-YMXDCFFPSA-N
XLogP4.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one (CID 59985000) is (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one is CCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1.
What is the InChIKey of (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one?
The InChIKey is TZOWGTGZGDUNTK-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h3-8,14-15,18,21,25H,2,9-13H2,1H3/t18-,21?/m0/s1.
What are the key properties of (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one?
(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one has a molecular weight of 371.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 59985000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).