2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

C30H42N2O5 — CID 175749539

About 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (PubChem CID 175749539) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 175749539
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCCCC(C)(C)C)co1
• InChI: InChI=1S/C30H42N2O5/c1-19(29(34)35)21-12-8-7-11-20(21)17-22-24-13-14-25(37-24)26(22)28-32-23(18-36-28)27(33)31-16-10-6-5-9-15-30(2,3)4/h7-8,11-12,18-19,22,24-26H,5-6,9-10,13-17H2,1-4H3,(H,31,33)(H,34,35)
• InChIKey: SFHKDUUBGRKTIS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (CID 175749539) is 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCCCC(C)(C)C)co1.

What is the InChIKey of 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is SFHKDUUBGRKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-19(29(34)35)21-12-8-7-11-20(21)17-22-24-13-14-25(37-24)26(22)28-32-23(18-36-28)27(33)31-16-10-6-5-9-15-30(2,3)4/h7-8,11-12,18-19,22,24-26H,5-6,9-10,13-17H2,1-4H3,(H,31,33)(H,34,35).

What are the key properties of 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 510.68 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 175749539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).