[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone

C29H50N2O6Si2 — CID 151443096

About [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone

[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone (PubChem CID 151443096) has the molecular formula C29H50N2O6Si2 and a molecular weight of 578.90 g/mol. Its IUPAC name is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
• PubChem CID: 151443096
• Molecular Formula: C29H50N2O6Si2
• Molecular Weight: 578.90 g/mol
• Exact Mass: 578.32
• IUPAC Name: [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
• SMILES: C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C29H50N2O6Si2/c1-19(2)39(20(3)4,21(5)6)37-27-16-25(31(33)34)24(15-26(27)35-11)28(32)30-17-22(7)14-23(30)18-36-38(12,13)29(8,9)10/h15-16,19-21,23H,7,14,17-18H2,1-6,8-13H3/t23-/m0/s1
• InChIKey: PEXZUUASUONJJF-QHCPKHFHSA-N
• XLogP: 7.95
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.90
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?

The IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone (CID 151443096) is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone.

What is the SMILES notation for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?

The canonical SMILES for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone is C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)cc2[N+](=O)[O-])C1.

What is the InChIKey of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?

The InChIKey is PEXZUUASUONJJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H50N2O6Si2/c1-19(2)39(20(3)4,21(5)6)37-27-16-25(31(33)34)24(15-26(27)35-11)28(32)30-17-22(7)14-23(30)18-36-38(12,13)29(8,9)10/h15-16,19-21,23H,7,14,17-18H2,1-6,8-13H3/t23-/m0/s1.

What are the key properties of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?

[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone has a molecular weight of 578.90 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone is sourced from PubChem (CID 151443096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).