(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C24H29N3O4 — CID 95658706

About (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658706) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95658706
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CN(C)c1ccc(C(=O)N2[C@@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc1
• InChI: InChI=1S/C24H29N3O4/c1-25(2)20-10-8-19(9-11-20)22(28)27-21(23(29)30)17-31-24(27)12-14-26(15-13-24)16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,29,30)/t21-/m1/s1
• InChIKey: MCNISYQUCHQGSJ-OAQYLSRUSA-N
• XLogP: 2.67
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658706) is (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CN(C)c1ccc(C(=O)N2[C@@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc1.

What is the InChIKey of (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is MCNISYQUCHQGSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-25(2)20-10-8-19(9-11-20)22(28)27-21(23(29)30)17-31-24(27)12-14-26(15-13-24)16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,29,30)/t21-/m1/s1.

What are the key properties of (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).