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

C35H40N4O7 — CID 91136035

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

benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 91136035) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 91136035
• Molecular Formula: C35H40N4O7
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.29
• IUPAC Name: benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)[C@H](C(=O)C=[N+]=[N-])C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C35H40N4O7/c1-42-17-6-15-38-16-18-44-33-14-9-26(19-31(33)38)24-45-34-22-39(35(41)46-23-25-7-4-3-5-8-25)30(32(40)21-37-36)20-29(34)27-10-12-28(43-2)13-11-27/h3-5,7-14,19,21,29-30,34H,6,15-18,20,22-24H2,1-2H3/t29-,30+,34+/m1/s1
• InChIKey: YZLVEZRDOHLPRC-CRBXJKDESA-N
• XLogP: 4.88
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 91136035) is benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

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

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

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

The InChIKey is YZLVEZRDOHLPRC-CRBXJKDESA-N. The full InChI is InChI=1S/C35H40N4O7/c1-42-17-6-15-38-16-18-44-33-14-9-26(19-31(33)38)24-45-34-22-39(35(41)46-23-25-7-4-3-5-8-25)30(32(40)21-37-36)20-29(34)27-10-12-28(43-2)13-11-27/h3-5,7-14,19,21,29-30,34H,6,15-18,20,22-24H2,1-2H3/t29-,30+,34+/m1/s1.

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

benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4R,5R)-2-(2-diazoacetyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91136035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).