(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H17ClN2O4 — CID 92806988

About (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 92806988) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 92806988
• Molecular Formula: C15H17ClN2O4
• Molecular Weight: 324.76 g/mol
• Exact Mass: 324.09
• IUPAC Name: (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: O=C1[C@H]2CCCN2C(=O)N1C[C@H](O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C15H17ClN2O4/c16-10-3-5-12(6-4-10)22-9-11(19)8-18-14(20)13-2-1-7-17(13)15(18)21/h3-6,11,13,19H,1-2,7-9H2/t11-,13+/m0/s1
• InChIKey: NGGDOSQMPCETAE-WCQYABFASA-N
• XLogP: 1.51
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.76
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 92806988) is (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@H]2CCCN2C(=O)N1C[C@H](O)COc1ccc(Cl)cc1.

What is the InChIKey of (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is NGGDOSQMPCETAE-WCQYABFASA-N. The full InChI is InChI=1S/C15H17ClN2O4/c16-10-3-5-12(6-4-10)22-9-11(19)8-18-14(20)13-2-1-7-17(13)15(18)21/h3-6,11,13,19H,1-2,7-9H2/t11-,13+/m0/s1.

What are the key properties of (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 324.76 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 92806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).