(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C23H21Cl2N3O5 — CID 90018905

About (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 90018905) has the molecular formula C23H21Cl2N3O5 and a molecular weight of 490.34 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 90018905
• Molecular Formula: C23H21Cl2N3O5
• Molecular Weight: 490.34 g/mol
• Exact Mass: 489.09
• IUPAC Name: (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: O=C(OCc1cc(Cl)cc(Cl)c1)N1CC2(CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)C1
• InChI: InChI=1S/C23H21Cl2N3O5/c24-16-7-14(8-17(25)10-16)11-32-22(31)28-12-23(13-28)3-5-27(6-4-23)20(29)15-1-2-18-19(9-15)33-21(30)26-18/h1-2,7-10H,3-6,11-13H2,(H,26,30)
• InChIKey: SIBYCEPFLIGWEY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 95.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.34
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 90018905) is (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CC2(CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)C1.

What is the InChIKey of (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is SIBYCEPFLIGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5/c24-16-7-14(8-17(25)10-16)11-32-22(31)28-12-23(13-28)3-5-27(6-4-23)20(29)15-1-2-18-19(9-15)33-21(30)26-18/h1-2,7-10H,3-6,11-13H2,(H,26,30).

What are the key properties of (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 490.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 90018905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).