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

C23H23F3N2O4 — CID 95658644

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

(3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658644) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95658644
• Molecular Formula: C23H23F3N2O4
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F3N2O4/c24-23(25,26)18-8-4-7-17(13-18)20(29)28-19(21(30)31)15-32-22(28)9-11-27(12-10-22)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,30,31)/t19-/m0/s1
• InChIKey: QCHSKSXIISNLHP-IBGZPJMESA-N
• XLogP: 3.62
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658644) is (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is QCHSKSXIISNLHP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F3N2O4/c24-23(25,26)18-8-4-7-17(13-18)20(29)28-19(21(30)31)15-32-22(28)9-11-27(12-10-22)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,30,31)/t19-/m0/s1.

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

(3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 448.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).