(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H22F2N2O4 — CID 95658691

About (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658691) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95658691
• Molecular Formula: C22H22F2N2O4
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.15
• IUPAC Name: (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C22H22F2N2O4/c23-17-10-16(11-18(24)12-17)20(27)26-19(21(28)29)14-30-22(26)6-8-25(9-7-22)13-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2,(H,28,29)/t19-/m0/s1
• InChIKey: QETNGYSETFWROB-IBGZPJMESA-N
• XLogP: 2.88
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658691) is (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc(F)cc(F)c1.

What is the InChIKey of (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is QETNGYSETFWROB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-17-10-16(11-18(24)12-17)20(27)26-19(21(28)29)14-30-22(26)6-8-25(9-7-22)13-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2,(H,28,29)/t19-/m0/s1.

What are the key properties of (3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 2.88, 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-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).