methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate

C29H34N2O6 — CID 75311064

About methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate

methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate (PubChem CID 75311064) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate
• PubChem CID: 75311064
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(O)(C#Cc2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)C1
• InChI: InChI=1S/C29H34N2O6/c1-21(23-12-10-22(11-13-23)14-15-28(35)19-30(20-28)25(32)36-4)31-17-16-29(37-26(31)33,18-27(2,3)34)24-8-6-5-7-9-24/h5-13,21,34-35H,16-20H2,1-4H3
• InChIKey: RMYDDDLNSSVYNQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate (CID 75311064) is methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate.

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

The canonical SMILES for methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate is COC(=O)N1CC(O)(C#Cc2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)C1.

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

The InChIKey is RMYDDDLNSSVYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-21(23-12-10-22(11-13-23)14-15-28(35)19-30(20-28)25(32)36-4)31-17-16-29(37-26(31)33,18-27(2,3)34)24-8-6-5-7-9-24/h5-13,21,34-35H,16-20H2,1-4H3.

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

methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-3-[2-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-carboxylate is sourced from PubChem (CID 75311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).