tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate

C38H48N2O8 — CID 68505117

About tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 68505117) has the molecular formula C38H48N2O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 68505117
• Molecular Formula: C38H48N2O8
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.34
• IUPAC Name: tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccccc4)cc3)cc21
• InChI: InChI=1S/C38H48N2O8/c1-38(2,3)48-37(42)39-20-18-32(29-13-15-31(16-14-29)45-23-9-22-44-30-10-6-5-7-11-30)35(25-39)46-26-28-12-17-34-33(24-28)40(19-8-21-43-4)36(41)27-47-34/h5-7,10-17,24,32,35H,8-9,18-23,25-27H2,1-4H3
• InChIKey: RPQBYVDBOMPHLG-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate (CID 68505117) is tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccccc4)cc3)cc21.

What is the InChIKey of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is RPQBYVDBOMPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O8/c1-38(2,3)48-37(42)39-20-18-32(29-13-15-31(16-14-29)45-23-9-22-44-30-10-6-5-7-11-30)35(25-39)46-26-28-12-17-34-33(24-28)40(19-8-21-43-4)36(41)27-47-34/h5-7,10-17,24,32,35H,8-9,18-23,25-27H2,1-4H3.

What are the key properties of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 660.81 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).