tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C21H27IN2O5 — CID 137216403

About tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 137216403) has the molecular formula C21H27IN2O5 and a molecular weight of 514.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• PubChem CID: 137216403
• Molecular Formula: C21H27IN2O5
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.10
• IUPAC Name: tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(C=NO)c1I
• InChI: InChI=1S/C21H27IN2O5/c1-21(2,3)28-18(25)12-16(20-19(22)17(13-23-26)29-24-20)10-7-11-27-14-15-8-5-4-6-9-15/h4-6,8-9,13,16,26H,7,10-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: FLOJRUYJKQQLAY-INIZCTEOSA-N
• XLogP: 4.90
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?

The IUPAC name of tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 137216403) is tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

What is the SMILES notation for tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?

The canonical SMILES for tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(C=NO)c1I.

What is the InChIKey of tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?

The InChIKey is FLOJRUYJKQQLAY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27IN2O5/c1-21(2,3)28-18(25)12-16(20-19(22)17(13-23-26)29-24-20)10-7-11-27-14-15-8-5-4-6-9-15/h4-6,8-9,13,16,26H,7,10-12,14H2,1-3H3/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?

tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 514.36 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 137216403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).