methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate

C31H39FN2O5 — CID 66824034

About methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate (PubChem CID 66824034) has the molecular formula C31H39FN2O5 and a molecular weight of 538.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
• PubChem CID: 66824034
• Molecular Formula: C31H39FN2O5
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(F)c(C(c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC3CCC2O3)c1
• InChI: InChI=1S/C31H39FN2O5/c1-37-28(35)15-11-21-10-13-25(32)23(17-21)29(24-18-22-12-14-27(24)39-22)31-34-26(19-38-31)30(36)33-16-6-5-9-20-7-3-2-4-8-20/h10-11,13,15,17,19-20,22,24,27,29H,2-9,12,14,16,18H2,1H3,(H,33,36)/b15-11+/t22?,24-,27?,29?/m0/s1
• InChIKey: IBUVCQCTNVYHIP-YZYGHUOFSA-N
• XLogP: 6.18
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate (CID 66824034) is methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(F)c(C(c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC3CCC2O3)c1.

What is the InChIKey of methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?

The InChIKey is IBUVCQCTNVYHIP-YZYGHUOFSA-N. The full InChI is InChI=1S/C31H39FN2O5/c1-37-28(35)15-11-21-10-13-25(32)23(17-21)29(24-18-22-12-14-27(24)39-22)31-34-26(19-38-31)30(36)33-16-6-5-9-20-7-3-2-4-8-20/h10-11,13,15,17,19-20,22,24,27,29H,2-9,12,14,16,18H2,1H3,(H,33,36)/b15-11+/t22?,24-,27?,29?/m0/s1.

What are the key properties of methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?

methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate has a molecular weight of 538.66 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 66824034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).