benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate

C19H17NO4 — CID 134865700

IUPACbenzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@]2(Cc3ccccc3O2)C(=O)N1
InChIInChI=1S/C19H17NO4/c21-17(23-12-13-6-2-1-3-7-13)15-11-19(18(22)20-15)10-14-8-4-5-9-16(14)24-19/h1-9,15H,10-12H2,(H,20,22)/t15-,19+/m0/s1
InChIKeyJRYDEUVXMBKMHH-HNAYVOBHSA-N
MW323.35 g/mol
LogP1.99
Rot. Bonds3

About benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate

benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 134865700) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID134865700
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namebenzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@]2(Cc3ccccc3O2)C(=O)N1
InChIInChI=1S/C19H17NO4/c21-17(23-12-13-6-2-1-3-7-13)15-11-19(18(22)20-15)10-14-8-4-5-9-16(14)24-19/h1-9,15H,10-12H2,(H,20,22)/t15-,19+/m0/s1
InChIKeyJRYDEUVXMBKMHH-HNAYVOBHSA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate (CID 134865700) is benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@]2(Cc3ccccc3O2)C(=O)N1.
What is the InChIKey of benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is JRYDEUVXMBKMHH-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H17NO4/c21-17(23-12-13-6-2-1-3-7-13)15-11-19(18(22)20-15)10-14-8-4-5-9-16(14)24-19/h1-9,15H,10-12H2,(H,20,22)/t15-,19+/m0/s1.
What are the key properties of benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate?
benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,2'S)-5'-oxospiro[3H-1-benzofuran-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 134865700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).