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

C21H17ClFNO3 — CID 66661700

IUPAC(3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C21H17ClFNO3/c22-13-5-6-16(17(23)11-13)20(7-8-20)19(26)24-10-9-21(12-24)15-4-2-1-3-14(15)18(25)27-21/h1-6,11H,7-10,12H2/t21-/m0/s1
InChIKeyAKMGZVLGRKYCCP-NRFANRHFSA-N
MW385.82 g/mol
LogP3.81
Rot. Bonds2

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

(3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661700) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661700
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name(3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C21H17ClFNO3/c22-13-5-6-16(17(23)11-13)20(7-8-20)19(26)24-10-9-21(12-24)15-4-2-1-3-14(15)18(25)27-21/h1-6,11H,7-10,12H2/t21-/m0/s1
InChIKeyAKMGZVLGRKYCCP-NRFANRHFSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1'-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66662227
1'-[1-(4-Chlorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661390
1'-[3-(4-chloro-3-fluorophenyl)propanoyl]-3H-spiro[2-benzofuran-1,3'-piperidine]-3-one
CID 73168210
3-(Azepan-1-ylmethyl)-3-(4-chlorophenyl)-2-benzofuran-1-one
CID 178295742
3-(4-Chlorophenyl)-3-(piperidin-1-ylmethyl)-2-benzofuran-1-one
CID 178296396
3-(4-Chlorophenyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-benzofuran-1-one
CID 178301071
3-(4-Chlorophenyl)-3-(diethylaminomethyl)-2-benzofuran-1-one
CID 178302540
3-[(4-Acetylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-2-benzofuran-1-one
CID 178311976
(3R)-1'-(2-chloro-4-fluorobenzoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99983740
1'-[1-(3-Chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11509945
1'-[1-(4-Fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11653851
1'-[4-(4-Fluorophenyl)-4-oxobutyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 21506811

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661700) is (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4F)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is AKMGZVLGRKYCCP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c22-13-5-6-16(17(23)11-13)20(7-8-20)19(26)24-10-9-21(12-24)15-4-2-1-3-14(15)18(25)27-21/h1-6,11H,7-10,12H2/t21-/m0/s1.
What are the key properties of (3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 385.82 g/mol, XLogP of 3.81, 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-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).