tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C35H50N2O9 — CID 68509459

About tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68509459) has the molecular formula C35H50N2O9 and a molecular weight of 642.79 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68509459
• Molecular Formula: C35H50N2O9
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.35
• IUPAC Name: tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)CC[C@]3(O)c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C35H50N2O9/c1-25(20-42-6)21-43-22-26-8-11-28(12-9-26)35(40)14-16-36(33(39)46-34(2,3)4)19-31(35)45-23-27-10-13-30-29(18-27)37(15-7-17-41-5)32(38)24-44-30/h8-13,18,25,31,40H,7,14-17,19-24H2,1-6H3/t25-,31-,35-/m0/s1
• InChIKey: YJBJKJQWNPIAIG-TUJWMRSMSA-N
• XLogP: 4.66
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68509459) is tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)CC[C@]3(O)c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is YJBJKJQWNPIAIG-TUJWMRSMSA-N. The full InChI is InChI=1S/C35H50N2O9/c1-25(20-42-6)21-43-22-26-8-11-28(12-9-26)35(40)14-16-36(33(39)46-34(2,3)4)19-31(35)45-23-27-10-13-30-29(18-27)37(15-7-17-41-5)32(38)24-44-30/h8-13,18,25,31,40H,7,14-17,19-24H2,1-6H3/t25-,31-,35-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 642.79 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68509459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).