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

C39H57N3O12 — CID 66884632

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

(3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid (PubChem CID 66884632) has the molecular formula C39H57N3O12 and a molecular weight of 759.89 g/mol. Its IUPAC name is (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid
• PubChem CID: 66884632
• Molecular Formula: C39H57N3O12
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.39
• IUPAC Name: (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3C(C(C)(C)C)N(C(=O)O)C[C@@H](OCCCOC(=O)CCCCCO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C39H57N3O12/c1-39(2,3)37-36(53-27-28-12-17-32-31(25-28)40(19-24-51-32)18-9-20-48-4)35(29-13-15-30(49-5)16-14-29)33(26-41(37)38(44)45)50-21-10-22-52-34(43)11-7-6-8-23-54-42(46)47/h12-17,25,33,35-37H,6-11,18-24,26-27H2,1-5H3,(H,44,45)/t33-,35+,36-,37?/m1/s1
• InChIKey: VTRPMGJKGQBARS-MKNCFVJLSA-N
• XLogP: 6.09
• TPSA: 168.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid (CID 66884632) is (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid.

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

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

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

The InChIKey is VTRPMGJKGQBARS-MKNCFVJLSA-N. The full InChI is InChI=1S/C39H57N3O12/c1-39(2,3)37-36(53-27-28-12-17-32-31(25-28)40(19-24-51-32)18-9-20-48-4)35(29-13-15-30(49-5)16-14-29)33(26-41(37)38(44)45)50-21-10-22-52-34(43)11-7-6-8-23-54-42(46)47/h12-17,25,33,35-37H,6-11,18-24,26-27H2,1-5H3,(H,44,45)/t33-,35+,36-,37?/m1/s1.

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

(3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid has a molecular weight of 759.89 g/mol, XLogP of 6.09, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-2-tert-butyl-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[3-(6-nitrooxyhexanoyloxy)propoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66884632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).