(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H21NO4 — CID 11674715

IUPAC(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C21H21NO4/c1-20(2,25-15-8-4-3-5-9-15)19(24)22-13-12-21(14-22)17-11-7-6-10-16(17)18(23)26-21/h3-11H,12-14H2,1-2H3/t21-/m0/s1
InChIKeySHTGXPCSYKYFQC-NRFANRHFSA-N
MW351.40 g/mol
LogP3.14
Rot. Bonds3

About (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11674715) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11674715
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C21H21NO4/c1-20(2,25-15-8-4-3-5-9-15)19(24)22-13-12-21(14-22)17-11-7-6-10-16(17)18(23)26-21/h3-11H,12-14H2,1-2H3/t21-/m0/s1
InChIKeySHTGXPCSYKYFQC-NRFANRHFSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11674715) is (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(Oc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is SHTGXPCSYKYFQC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO4/c1-20(2,25-15-8-4-3-5-9-15)19(24)22-13-12-21(14-22)17-11-7-6-10-16(17)18(23)26-21/h3-11H,12-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 351.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-(2-methyl-2-phenoxypropanoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11674715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).