tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate

C32H44N2O5 — CID 91411841

About tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate (PubChem CID 91411841) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 91411841
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate
• SMILES: CC(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C32H44N2O5/c1-23(34-21-18-32(39-29(34)36,22-31(5,6)37)27-10-8-7-9-11-27)24-12-14-25(15-13-24)26-16-19-33(20-17-26)28(35)38-30(2,3)4/h7-15,23,26,37H,16-22H2,1-6H3
• InChIKey: DUXHQFPEJWIPJD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate (CID 91411841) is tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate is CC(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate?

The InChIKey is DUXHQFPEJWIPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-23(34-21-18-32(39-29(34)36,22-31(5,6)37)27-10-8-7-9-11-27)24-12-14-25(15-13-24)26-16-19-33(20-17-26)28(35)38-30(2,3)4/h7-15,23,26,37H,16-22H2,1-6H3.

What are the key properties of tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 536.71 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91411841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).