benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate

C37H48N2O10S — CID 86626691

About benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate

benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate (PubChem CID 86626691) has the molecular formula C37H48N2O10S and a molecular weight of 712.86 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate
• PubChem CID: 86626691
• Molecular Formula: C37H48N2O10S
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.30
• IUPAC Name: benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OC[C@H](C)OS(C)(=O)=O)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C37H48N2O10S/c1-27(49-50(4,41)42)24-46-34-22-39(37(40)48-25-28-9-6-5-7-10-28)23-35(36(34)30-12-14-31(44-3)15-13-30)47-26-29-11-16-33-32(21-29)38(18-20-45-33)17-8-19-43-2/h5-7,9-16,21,27,34-36H,8,17-20,22-26H2,1-4H3/t27-,34+,35-,36-/m0/s1
• InChIKey: MCEFBLISDCWGAD-RZCPZBNCSA-N
• XLogP: 5.00
• TPSA: 122.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate (CID 86626691) is benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OC[C@H](C)OS(C)(=O)=O)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate?

The InChIKey is MCEFBLISDCWGAD-RZCPZBNCSA-N. The full InChI is InChI=1S/C37H48N2O10S/c1-27(49-50(4,41)42)24-46-34-22-39(37(40)48-25-28-9-6-5-7-10-28)23-35(36(34)30-12-14-31(44-3)15-13-30)47-26-29-11-16-33-32(21-29)38(18-20-45-33)17-8-19-43-2/h5-7,9-16,21,27,34-36H,8,17-20,22-26H2,1-4H3/t27-,34+,35-,36-/m0/s1.

What are the key properties of benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate?

benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate has a molecular weight of 712.86 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[(2S)-2-methylsulfonyloxypropoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86626691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).