(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H19ClFNO4 — CID 11574959

IUPAC(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(Cl)c(F)c1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C21H19ClFNO4/c1-20(2,27-13-7-8-16(22)17(23)11-13)19(26)24-10-9-21(12-24)15-6-4-3-5-14(15)18(25)28-21/h3-8,11H,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyWPQOTWRUSHIAGI-NRFANRHFSA-N
MW403.84 g/mol
LogP3.93
Rot. Bonds3

About (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11574959) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11574959
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(Cl)c(F)c1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C21H19ClFNO4/c1-20(2,27-13-7-8-16(22)17(23)11-13)19(26)24-10-9-21(12-24)15-6-4-3-5-14(15)18(25)28-21/h3-8,11H,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyWPQOTWRUSHIAGI-NRFANRHFSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11574959) is (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is WPQOTWRUSHIAGI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-20(2,27-13-7-8-16(22)17(23)11-13)19(26)24-10-9-21(12-24)15-6-4-3-5-14(15)18(25)28-21/h3-8,11H,9-10,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 403.84 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11574959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).