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

C31H32BrN5O4 — CID 23807326

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

[(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 23807326) has the molecular formula C31H32BrN5O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 23807326
• Molecular Formula: C31H32BrN5O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C31H32BrN5O4/c32-27-11-4-3-10-26(27)28-31(30(39)37-16-5-6-17-37,20-23-8-1-2-9-24(23)21-34-36-33)35-29(41-28)22-12-14-25(15-13-22)40-19-7-18-38/h1-4,8-15,28,38H,5-7,16-21H2/t28-,31-/m1/s1
• InChIKey: ATAKFUQRGRNYLX-GRKNLSHJSA-N
• XLogP: 6.14
• TPSA: 120.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.14
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)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 23807326) is [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

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

The canonical SMILES for [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is ATAKFUQRGRNYLX-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H32BrN5O4/c32-27-11-4-3-10-26(27)28-31(30(39)37-16-5-6-17-37,20-23-8-1-2-9-24(23)21-34-36-33)35-29(41-28)22-12-14-25(15-13-22)40-19-7-18-38/h1-4,8-15,28,38H,5-7,16-21H2/t28-,31-/m1/s1.

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

[(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 618.53 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 23807326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).