benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C39H50N2O9 — CID 66876646

About benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 66876646) has the molecular formula C39H50N2O9 and a molecular weight of 690.83 g/mol. Its IUPAC name is benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 66876646
• Molecular Formula: C39H50N2O9
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.35
• IUPAC Name: benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](CO)[C@@H]3c3ccc(COCC(C)COC)cc3)cc21
• InChI: InChI=1S/C39H50N2O9/c1-28(22-46-3)23-47-24-30-10-13-32(14-11-30)38-33(21-42)19-40(39(44)50-25-29-8-5-4-6-9-29)20-36(38)48-26-31-12-15-35-34(18-31)41(16-7-17-45-2)37(43)27-49-35/h4-6,8-15,18,28,33,36,38,42H,7,16-17,19-27H2,1-3H3/t28?,33-,36-,38-/m0/s1
• InChIKey: SMGUAPDTROYPIM-DARLWROZSA-N
• XLogP: 5.18
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	5.18
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 benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 66876646) is benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](CO)[C@@H]3c3ccc(COCC(C)COC)cc3)cc21.

What is the InChIKey of benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is SMGUAPDTROYPIM-DARLWROZSA-N. The full InChI is InChI=1S/C39H50N2O9/c1-28(22-46-3)23-47-24-30-10-13-32(14-11-30)38-33(21-42)19-40(39(44)50-25-29-8-5-4-6-9-29)20-36(38)48-26-31-12-15-35-34(18-31)41(16-7-17-45-2)37(43)27-49-35/h4-6,8-15,18,28,33,36,38,42H,7,16-17,19-27H2,1-3H3/t28?,33-,36-,38-/m0/s1.

What are the key properties of benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 690.83 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4R,5R)-3-(hydroxymethyl)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66876646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).