(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H19ClFNO3 — CID 68859939

IUPAC(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21
InChIInChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2/t16?,21?,22-/m0/s1
InChIKeyZJZZGWQIOSPCGR-PZPSAWLHSA-N
MW399.85 g/mol
LogP4.01
Rot. Bonds2

About (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 68859939) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID68859939
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Name(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21
InChIInChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2/t16?,21?,22-/m0/s1
InChIKeyZJZZGWQIOSPCGR-PZPSAWLHSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 178301071
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CID 178302540
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CID 178311976
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CID 99983740
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CID 11509945
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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 68859939) is (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is ZJZZGWQIOSPCGR-PZPSAWLHSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2/t16?,21?,22-/m0/s1.
What are the key properties of (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 399.85 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 68859939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).