(2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

C22H29FN2O6S — CID 118469278

About (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

(2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (PubChem CID 118469278) has the molecular formula C22H29FN2O6S and a molecular weight of 468.55 g/mol. Its IUPAC name is (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

Molecular Properties

• Compound Name: (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• PubChem CID: 118469278
• Molecular Formula: C22H29FN2O6S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.17
• IUPAC Name: (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• SMILES: C/C=C(\F)c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)C2)cc1
• InChI: InChI=1S/C22H29FN2O6S/c1-4-18(23)15-8-10-16(11-9-15)19-13-17(30-24-19)14-22(2,32(3,27)28)21(26)25-31-20-7-5-6-12-29-20/h4,8-11,17,20H,5-7,12-14H2,1-3H3,(H,25,26)/b18-4-/t17-,20?,22-/m1/s1
• InChIKey: QJBVGZYLDORMTQ-TZUUHZJZSA-N
• XLogP: 3.28
• TPSA: 103.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The IUPAC name of (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (CID 118469278) is (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

What is the SMILES notation for (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The canonical SMILES for (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is C/C=C(\F)c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)C2)cc1.

What is the InChIKey of (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The InChIKey is QJBVGZYLDORMTQ-TZUUHZJZSA-N. The full InChI is InChI=1S/C22H29FN2O6S/c1-4-18(23)15-8-10-16(11-9-15)19-13-17(30-24-19)14-22(2,32(3,27)28)21(26)25-31-20-7-5-6-12-29-20/h4,8-11,17,20H,5-7,12-14H2,1-3H3,(H,25,26)/b18-4-/t17-,20?,22-/m1/s1.

What are the key properties of (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

(2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide has a molecular weight of 468.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 118469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).