(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone

C48H78N4O14Si2 — CID 165029401

About (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone

(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 165029401) has the molecular formula C48H78N4O14Si2 and a molecular weight of 991.34 g/mol. Its IUPAC name is (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
• PubChem CID: 165029401
• Molecular Formula: C48H78N4O14Si2
• Molecular Weight: 991.34 g/mol
• Exact Mass: 990.51
• IUPAC Name: (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
• SMILES: CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C24H40N2O7Si.C24H38N2O7Si/c2*1-8-9-12-32-22-15-20(26(29)30)19(14-21(22)31-5)23(28)25-11-10-18(27)13-17(25)16-33-34(6,7)24(2,3)4/h14-15,17-18,27H,8-13,16H2,1-7H3;14-15,17H,8-13,16H2,1-7H3/t17-,18-;17-/m00/s1
• InChIKey: MKFTUVQNFLZTHG-BBENATEDSA-N
• XLogP: 9.75
• TPSA: 219.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.34
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone?

The IUPAC name of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone (CID 165029401) is (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.

What is the InChIKey of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone?

The InChIKey is MKFTUVQNFLZTHG-BBENATEDSA-N. The full InChI is InChI=1S/C24H40N2O7Si.C24H38N2O7Si/c2*1-8-9-12-32-22-15-20(26(29)30)19(14-21(22)31-5)23(28)25-11-10-18(27)13-17(25)16-33-34(6,7)24(2,3)4/h14-15,17-18,27H,8-13,16H2,1-7H3;14-15,17H,8-13,16H2,1-7H3/t17-,18-;17-/m00/s1.

What are the key properties of (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone?

(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 991.34 g/mol, XLogP of 9.75, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 165029401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).