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

C36H44N2O8 — CID 86626690

About benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2S)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 86626690) has the molecular formula C36H44N2O8 and a molecular weight of 632.75 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)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 86626690
• Molecular Formula: C36H44N2O8
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.31
• IUPAC Name: benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2S)-oxiran-2-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OC[C@@H]4CO4)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H44N2O8/c1-40-17-6-15-37-16-18-42-32-14-9-27(19-31(32)37)23-44-33-20-38(36(39)46-22-26-7-4-3-5-8-26)21-34(45-25-30-24-43-30)35(33)28-10-12-29(41-2)13-11-28/h3-5,7-14,19,30,33-35H,6,15-18,20-25H2,1-2H3/t30-,33-,34+,35+/m0/s1
• InChIKey: XYIRWFIDFRPZCM-YCHQCXCDSA-N
• XLogP: 5.04
• TPSA: 91.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate (CID 86626690) is benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2S)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OC[C@@H]4CO4)[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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is XYIRWFIDFRPZCM-YCHQCXCDSA-N. The full InChI is InChI=1S/C36H44N2O8/c1-40-17-6-15-37-16-18-42-32-14-9-27(19-31(32)37)23-44-33-20-38(36(39)46-22-26-7-4-3-5-8-26)21-34(45-25-30-24-43-30)35(33)28-10-12-29(41-2)13-11-28/h3-5,7-14,19,30,33-35H,6,15-18,20-25H2,1-2H3/t30-,33-,34+,35+/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)-oxiran-2-yl]methoxy]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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 632.75 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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)-oxiran-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86626690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).