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

C33H47N3O11 — CID 66885475

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

(3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 66885475) has the molecular formula C33H47N3O11 and a molecular weight of 661.75 g/mol. Its IUPAC name is (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 66885475
• Molecular Formula: C33H47N3O11
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.32
• IUPAC Name: (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C(C(C)(C)C)[C@@H](OC[C@H](O)CO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H47N3O11/c1-33(2,3)31-30(46-20-24(37)21-47-36(40)41)29(23-8-10-25(43-5)11-9-23)28(18-35(31)32(38)39)45-19-22-7-12-27-26(17-22)34(14-16-44-27)13-6-15-42-4/h7-12,17,24,28-31,37H,6,13-16,18-21H2,1-5H3,(H,38,39)/t24-,28-,29+,30-,31?/m0/s1
• InChIKey: YNEIEXLWBRVWIV-YTTGICMNSA-N
• XLogP: 3.96
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 66885475) is (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

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

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

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

The InChIKey is YNEIEXLWBRVWIV-YTTGICMNSA-N. The full InChI is InChI=1S/C33H47N3O11/c1-33(2,3)31-30(46-20-24(37)21-47-36(40)41)29(23-8-10-25(43-5)11-9-23)28(18-35(31)32(38)39)45-19-22-7-12-27-26(17-22)34(14-16-44-27)13-6-15-42-4/h7-12,17,24,28-31,37H,6,13-16,18-21H2,1-5H3,(H,38,39)/t24-,28-,29+,30-,31?/m0/s1.

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

(3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 661.75 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-tert-butyl-3-[(2S)-2-hydroxy-3-nitrooxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66885475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).