tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate

C39H57N3O12 — CID 66884630

About tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate

tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate (PubChem CID 66884630) has the molecular formula C39H57N3O12 and a molecular weight of 759.89 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate
• PubChem CID: 66884630
• Molecular Formula: C39H57N3O12
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.39
• IUPAC Name: tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](OCCCOC(=O)CCCCCO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C39H57N3O12/c1-39(2,3)54-38(44)41-26-34(49-21-10-22-51-36(43)11-7-6-8-23-53-42(45)46)37(30-13-15-31(48-5)16-14-30)35(27-41)52-28-29-12-17-33-32(25-29)40(19-24-50-33)18-9-20-47-4/h12-17,25,34-35,37H,6-11,18-24,26-28H2,1-5H3/t34-,35+,37+/m1/s1
• InChIKey: QWLHQPRYGNOFHU-FZRAEROJSA-N
• XLogP: 5.94
• TPSA: 157.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate (CID 66884630) is tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate.

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

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

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

The InChIKey is QWLHQPRYGNOFHU-FZRAEROJSA-N. The full InChI is InChI=1S/C39H57N3O12/c1-39(2,3)54-38(44)41-26-34(49-21-10-22-51-36(43)11-7-6-8-23-53-42(45)46)37(30-13-15-31(48-5)16-14-30)35(27-41)52-28-29-12-17-33-32(25-29)40(19-24-50-33)18-9-20-47-4/h12-17,25,34-35,37H,6-11,18-24,26-28H2,1-5H3/t34-,35+,37+/m1/s1.

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

tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate has a molecular weight of 759.89 g/mol, XLogP of 5.94, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66884630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).