tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate

C31H39N5O6 — CID 23749265

About tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23749265) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23749265
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C31H39N5O6/c1-30(2,3)42-26(38)15-16-31(29(39)36-17-6-7-18-36)27(25-10-5-4-9-23(25)21-33-35-32)41-28(34-31)22-11-13-24(14-12-22)40-20-8-19-37/h4-5,9-14,27,37H,6-8,15-21H2,1-3H3/t27-,31-/m1/s1
• InChIKey: AHOFLKDHSLQWQW-DLFZDVPBSA-N
• XLogP: 5.26
• TPSA: 146.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23749265) is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)N2CCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

What is the InChIKey of tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is AHOFLKDHSLQWQW-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-30(2,3)42-26(38)15-16-31(29(39)36-17-6-7-18-36)27(25-10-5-4-9-23(25)21-33-35-32)41-28(34-31)22-11-13-24(14-12-22)40-20-8-19-37/h4-5,9-14,27,37H,6-8,15-21H2,1-3H3/t27-,31-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 577.68 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23749265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).