(3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H34N2O4 — CID 51522810

About (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51522810) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51522810
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-4-7-11-19(6-3)24-23-25(33-29(24)21-12-9-8-10-13-21)27(31)28(26(23)30)20-14-16-22(17-15-20)32-18-5-2/h8-10,12-17,19,23-25H,4-7,11,18H2,1-3H3/t19-,23+,24-,25-/m0/s1
• InChIKey: VEZFHJVGNZZXTO-CTZQYXLCSA-N
• XLogP: 5.37
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51522810) is (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC[C@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1.

What is the InChIKey of (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is VEZFHJVGNZZXTO-CTZQYXLCSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-7-11-19(6-3)24-23-25(33-29(24)21-12-9-8-10-13-21)27(31)28(26(23)30)20-14-16-22(17-15-20)32-18-5-2/h8-10,12-17,19,23-25H,4-7,11,18H2,1-3H3/t19-,23+,24-,25-/m0/s1.

What are the key properties of (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.58 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).