methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate

C26H33BrN2O5 — CID 23376876

About methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate

methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (PubChem CID 23376876) has the molecular formula C26H33BrN2O5 and a molecular weight of 533.46 g/mol. Its IUPAC name is methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• PubChem CID: 23376876
• Molecular Formula: C26H33BrN2O5
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• SMILES: CCCCCNC(=O)c1nc([C@H]2[C@@H](Cc3ccccc3CCC(=O)OC)[C@H]3CC[C@@H]2O3)oc1Br
• InChI: InChI=1S/C26H33BrN2O5/c1-3-4-7-14-28-25(31)23-24(27)34-26(29-23)22-18(19-11-12-20(22)33-19)15-17-9-6-5-8-16(17)10-13-21(30)32-2/h5-6,8-9,18-20,22H,3-4,7,10-15H2,1-2H3,(H,28,31)/t18-,19+,20-,22-/m0/s1
• InChIKey: UAFDIXLGUYKNID-IIZPIQPGSA-N
• XLogP: 4.97
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (CID 23376876) is methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is CCCCCNC(=O)c1nc([C@H]2[C@@H](Cc3ccccc3CCC(=O)OC)[C@H]3CC[C@@H]2O3)oc1Br.

What is the InChIKey of methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

The InChIKey is UAFDIXLGUYKNID-IIZPIQPGSA-N. The full InChI is InChI=1S/C26H33BrN2O5/c1-3-4-7-14-28-25(31)23-24(27)34-26(29-23)22-18(19-11-12-20(22)33-19)15-17-9-6-5-8-16(17)10-13-21(30)32-2/h5-6,8-9,18-20,22H,3-4,7,10-15H2,1-2H3,(H,28,31)/t18-,19+,20-,22-/m0/s1.

What are the key properties of methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate has a molecular weight of 533.46 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 23376876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).