(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide

C21H31BrN2O3 — CID 165057202

About (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide (PubChem CID 165057202) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide
• PubChem CID: 165057202
• Molecular Formula: C21H31BrN2O3
• Molecular Weight: 439.39 g/mol
• Exact Mass: 438.15
• IUPAC Name: (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCCC2)c1ncc(Br)o1
• InChI: InChI=1S/C21H31BrN2O3/c1-2-15(25)9-5-3-6-10-17(20-23-14-18(22)27-20)24-19(26)16-13-21(16)11-7-4-8-12-21/h14,16-17H,2-13H2,1H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: WYKITZITDCUTGZ-SJORKVTESA-N
• XLogP: 5.49
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.39
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide (CID 165057202) is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCCC2)c1ncc(Br)o1.

What is the InChIKey of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide?

The InChIKey is WYKITZITDCUTGZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-2-15(25)9-5-3-6-10-17(20-23-14-18(22)27-20)24-19(26)16-13-21(16)11-7-4-8-12-21/h14,16-17H,2-13H2,1H3,(H,24,26)/t16-,17+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 165057202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).