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

C27H36N2O5 — CID 10367361

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

methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (PubChem CID 10367361) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• PubChem CID: 10367361
• Molecular Formula: C27H36N2O5
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.26
• IUPAC Name: methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• SMILES: CCCCCN(C)C(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)OC)[C@@H]3CC[C@H]2O3)n1
• InChI: InChI=1S/C27H36N2O5/c1-4-5-8-15-29(2)27(31)21-17-33-26(28-21)25-20(22-12-13-23(25)34-22)16-19-10-7-6-9-18(19)11-14-24(30)32-3/h6-7,9-10,17,20,22-23,25H,4-5,8,11-16H2,1-3H3/t20-,22-,23+,25-/m0/s1
• InChIKey: FZKRXTOFIQOMLI-ITAIVJFTSA-N
• XLogP: 4.55
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
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-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (CID 10367361) is methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-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-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is CCCCCN(C)C(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)OC)[C@@H]3CC[C@H]2O3)n1.

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

The InChIKey is FZKRXTOFIQOMLI-ITAIVJFTSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-4-5-8-15-29(2)27(31)21-17-33-26(28-21)25-20(22-12-13-23(25)34-22)16-19-10-7-6-9-18(19)11-14-24(30)32-3/h6-7,9-10,17,20,22-23,25H,4-5,8,11-16H2,1-3H3/t20-,22-,23+,25-/m0/s1.

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

methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate has a molecular weight of 468.59 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-[methyl(pentyl)carbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 10367361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).