tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate

C36H48N4O9 — CID 159607170

About tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate (PubChem CID 159607170) has the molecular formula C36H48N4O9 and a molecular weight of 680.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
• PubChem CID: 159607170
• Molecular Formula: C36H48N4O9
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.34
• IUPAC Name: tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1cc(-c2ccccc2)on1.CC(C)C(O)c1c(OCCNC(=O)OC(C)(C)C)noc1-c1ccccc1
• InChI: InChI=1S/C20H28N2O5.C16H20N2O4/c1-13(2)16(23)15-17(14-9-7-6-8-10-14)27-22-18(15)25-12-11-21-19(24)26-20(3,4)5;1-16(2,3)21-15(19)17-9-10-20-14-11-13(22-18-14)12-7-5-4-6-8-12/h6-10,13,16,23H,11-12H2,1-5H3,(H,21,24);4-8,11H,9-10H2,1-3H3,(H,17,19)
• InChIKey: MMFNTTGBYXWUBY-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate (CID 159607170) is tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(-c2ccccc2)on1.CC(C)C(O)c1c(OCCNC(=O)OC(C)(C)C)noc1-c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate?

The InChIKey is MMFNTTGBYXWUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C16H20N2O4/c1-13(2)16(23)15-17(14-9-7-6-8-10-14)27-22-18(15)25-12-11-21-19(24)26-20(3,4)5;1-16(2,3)21-15(19)17-9-10-20-14-11-13(22-18-14)12-7-5-4-6-8-12/h6-10,13,16,23H,11-12H2,1-5H3,(H,21,24);4-8,11H,9-10H2,1-3H3,(H,17,19).

What are the key properties of tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate?

tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate has a molecular weight of 680.80 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 159607170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).