(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione

C20H17N3O3 — CID 10736415

IUPAC(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(C[C@@H]3ON=C(c4ccccc4)[C@@H]3C2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-18-20(21-19(25)23(18)14-9-5-2-6-10-14)11-15-16(12-20)26-22-17(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,25)/t15-,16+,20+/m1/s1
InChIKeyOWHOLFFHDBEIQZ-GUXCAODWSA-N
MW347.37 g/mol
LogP2.69
Rot. Bonds2

About (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione

(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione (PubChem CID 10736415) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
PubChem CID10736415
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(C[C@@H]3ON=C(c4ccccc4)[C@@H]3C2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-18-20(21-19(25)23(18)14-9-5-2-6-10-14)11-15-16(12-20)26-22-17(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,25)/t15-,16+,20+/m1/s1
InChIKeyOWHOLFFHDBEIQZ-GUXCAODWSA-N
XLogP2.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione (CID 10736415) is (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione is O=C1N[C@@]2(C[C@@H]3ON=C(c4ccccc4)[C@@H]3C2)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is OWHOLFFHDBEIQZ-GUXCAODWSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-18-20(21-19(25)23(18)14-9-5-2-6-10-14)11-15-16(12-20)26-22-17(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,25)/t15-,16+,20+/m1/s1.
What are the key properties of (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione?
(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 347.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 10736415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).