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

C28H25NO5S — CID 66662177

IUPAC(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1
InChIInChI=1S/C28H25NO5S/c1-35(32,33)22-12-8-20(9-13-22)19-6-10-21(11-7-19)27(14-15-27)26(31)29-17-16-28(18-29)24-5-3-2-4-23(24)25(30)34-28/h2-13H,14-18H2,1H3/t28-/m0/s1
InChIKeyLETLOJTVTWNOIQ-NDEPHWFRSA-N
MW487.58 g/mol
LogP4.09
Rot. Bonds4

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

(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662177) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662177
Molecular FormulaC28H25NO5S
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Name(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1
InChIInChI=1S/C28H25NO5S/c1-35(32,33)22-12-8-20(9-13-22)19-6-10-21(11-7-19)27(14-15-27)26(31)29-17-16-28(18-29)24-5-3-2-4-23(24)25(30)34-28/h2-13H,14-18H2,1H3/t28-/m0/s1
InChIKeyLETLOJTVTWNOIQ-NDEPHWFRSA-N
XLogP4.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662606
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662267
1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662245
N-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]benzenesulfonamide
CID 66662604
4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]benzonitrile
CID 66662420
1'-[1-(3-phenylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661970
1'-[1-[4-(4-hydroxyoxan-4-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662760
1'-[1-(4-chlorophenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662217
N-methyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
CID 66662059
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661813

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662177) is (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1.
What is the InChIKey of (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is LETLOJTVTWNOIQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25NO5S/c1-35(32,33)22-12-8-20(9-13-22)19-6-10-21(11-7-19)27(14-15-27)26(31)29-17-16-28(18-29)24-5-3-2-4-23(24)25(30)34-28/h2-13H,14-18H2,1H3/t28-/m0/s1.
What are the key properties of (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 487.58 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).