(2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C25H27FN2O4 — CID 98629899

About (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 98629899) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 98629899
• Molecular Formula: C25H27FN2O4
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.20
• IUPAC Name: (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: O[C@@H](COCc1ccco1)CN(Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1
• InChI: InChI=1S/C25H27FN2O4/c26-24-11-5-4-10-23(24)25-13-22(32-27-25)16-28(14-19-7-2-1-3-8-19)15-20(29)17-30-18-21-9-6-12-31-21/h1-12,20,22,29H,13-18H2/t20-,22-/m1/s1
• InChIKey: WDTGGJSRMKQODF-IFMALSPDSA-N
• XLogP: 3.99
• TPSA: 67.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The IUPAC name of (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 98629899) is (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is O[C@@H](COCc1ccco1)CN(Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1.

What is the InChIKey of (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The InChIKey is WDTGGJSRMKQODF-IFMALSPDSA-N. The full InChI is InChI=1S/C25H27FN2O4/c26-24-11-5-4-10-23(24)25-13-22(32-27-25)16-28(14-19-7-2-1-3-8-19)15-20(29)17-30-18-21-9-6-12-31-21/h1-12,20,22,29H,13-18H2/t20-,22-/m1/s1.

What are the key properties of (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

(2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 438.50 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 98629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).