benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate

C35H39N3O7Si — CID 10189639

About benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate

benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 10189639) has the molecular formula C35H39N3O7Si and a molecular weight of 641.80 g/mol. Its IUPAC name is benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
• PubChem CID: 10189639
• Molecular Formula: C35H39N3O7Si
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.26
• IUPAC Name: benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
• SMILES: Cc1cn(C2OC3C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)N(C(=O)OCc4ccccc4)C3C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H39N3O7Si/c1-23-20-37(33(41)36-31(23)40)32-29(39)28-30(45-32)27(38(28)34(42)43-21-24-14-8-5-9-15-24)22-44-46(35(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,27-30,32,39H,21-22H2,1-4H3,(H,36,40,41)
• InChIKey: JRTCYONAJDGAQQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The IUPAC name of benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate (CID 10189639) is benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate.

What is the SMILES notation for benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The canonical SMILES for benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate is Cc1cn(C2OC3C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)N(C(=O)OCc4ccccc4)C3C2O)c(=O)[nH]c1=O.

What is the InChIKey of benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?

The InChIKey is JRTCYONAJDGAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7Si/c1-23-20-37(33(41)36-31(23)40)32-29(39)28-30(45-32)27(38(28)34(42)43-21-24-14-8-5-9-15-24)22-44-46(35(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,27-30,32,39H,21-22H2,1-4H3,(H,36,40,41).

What are the key properties of benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?

benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 641.80 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 10189639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).