[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C33H35N5O4 — CID 23748374

About [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 23748374) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 23748374
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C33H35N5O4/c34-37-35-24-27-13-4-5-14-29(27)30-33(32(40)38-20-6-7-21-38,19-8-12-25-10-2-1-3-11-25)36-31(42-30)26-15-17-28(18-16-26)41-23-9-22-39/h1-5,8,10-18,30,39H,6-7,9,19-24H2/b12-8+/t30-,33-/m1/s1
• InChIKey: GZDUBKLHBFFOHV-UVRYTIJLSA-N
• XLogP: 6.24
• TPSA: 120.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 23748374) is [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)N1CCCC1.

What is the InChIKey of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is GZDUBKLHBFFOHV-UVRYTIJLSA-N. The full InChI is InChI=1S/C33H35N5O4/c34-37-35-24-27-13-4-5-14-29(27)30-33(32(40)38-20-6-7-21-38,19-8-12-25-10-2-1-3-11-25)36-31(42-30)26-15-17-28(18-16-26)41-23-9-22-39/h1-5,8,10-18,30,39H,6-7,9,19-24H2/b12-8+/t30-,33-/m1/s1.

What are the key properties of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 565.67 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 23748374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).