(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C28H26N2O3 — CID 100979653

IUPAC(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2Cc3ccccc3[C@H]2N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O3/c31-27(30-26-22-14-8-7-13-21(22)15-25(26)33-28(30)32)24-18-29(16-19-9-3-1-4-10-19)17-23(24)20-11-5-2-6-12-20/h1-14,23-26H,15-18H2/t23-,24+,25-,26+/m0/s1
InChIKeyUBMOYJMSFDKISG-ROXDYWFKSA-N
MW438.53 g/mol
LogP4.55
Rot. Bonds4

About (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 100979653) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID100979653
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2Cc3ccccc3[C@H]2N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O3/c31-27(30-26-22-14-8-7-13-21(22)15-25(26)33-28(30)32)24-18-29(16-19-9-3-1-4-10-19)17-23(24)20-11-5-2-6-12-20/h1-14,23-26H,15-18H2/t23-,24+,25-,26+/m0/s1
InChIKeyUBMOYJMSFDKISG-ROXDYWFKSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 100979653) is (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C1O[C@H]2Cc3ccccc3[C@H]2N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is UBMOYJMSFDKISG-ROXDYWFKSA-N. The full InChI is InChI=1S/C28H26N2O3/c31-27(30-26-22-14-8-7-13-21(22)15-25(26)33-28(30)32)24-18-29(16-19-9-3-1-4-10-19)17-23(24)20-11-5-2-6-12-20/h1-14,23-26H,15-18H2/t23-,24+,25-,26+/m0/s1.
What are the key properties of (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 438.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 100979653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).