methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate

C25H40N2O9Si — CID 140774933

About methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate

methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate (PubChem CID 140774933) has the molecular formula C25H40N2O9Si and a molecular weight of 540.69 g/mol. Its IUPAC name is methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate
• PubChem CID: 140774933
• Molecular Formula: C25H40N2O9Si
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate
• SMILES: COC(=O)CCCO[C@H]1CCN(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H40N2O9Si/c1-25(2,3)37(7,8)36-16-19-20(35-13-9-10-23(28)34-6)11-12-26(19)24(29)17-14-21(32-4)22(33-5)15-18(17)27(30)31/h14-15,19-20H,9-13,16H2,1-8H3/t19-,20+/m1/s1
• InChIKey: WIAXFRFIRZQNGD-UXHICEINSA-N
• XLogP: 4.19
• TPSA: 126.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate?

The IUPAC name of methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate (CID 140774933) is methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate.

What is the SMILES notation for methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate?

The canonical SMILES for methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate is COC(=O)CCCO[C@H]1CCN(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate?

The InChIKey is WIAXFRFIRZQNGD-UXHICEINSA-N. The full InChI is InChI=1S/C25H40N2O9Si/c1-25(2,3)37(7,8)36-16-19-20(35-13-9-10-23(28)34-6)11-12-26(19)24(29)17-14-21(32-4)22(33-5)15-18(17)27(30)31/h14-15,19-20H,9-13,16H2,1-8H3/t19-,20+/m1/s1.

What are the key properties of methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate?

methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate has a molecular weight of 540.69 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate is sourced from PubChem (CID 140774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).