7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C31H48N2O7Si — CID 69147092

About 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69147092) has the molecular formula C31H48N2O7Si and a molecular weight of 588.82 g/mol. Its IUPAC name is 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• PubChem CID: 69147092
• Molecular Formula: C31H48N2O7Si
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.32
• IUPAC Name: 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC2CC(c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H48N2O7Si/c1-29(2,3)39-27(36)32-17-22-16-23(21-14-12-20(13-15-21)19-38-41(10,11)31(7,8)9)25(26(34)35)24(18-32)33(22)28(37)40-30(4,5)6/h12-15,22,24H,16-19H2,1-11H3,(H,34,35)
• InChIKey: RDIKBRDDPJMEJQ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The IUPAC name of 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69147092) is 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

What is the SMILES notation for 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The canonical SMILES for 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The InChIKey is RDIKBRDDPJMEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O7Si/c1-29(2,3)39-27(36)32-17-22-16-23(21-14-12-20(13-15-21)19-38-41(10,11)31(7,8)9)25(26(34)35)24(18-32)33(22)28(37)40-30(4,5)6/h12-15,22,24H,16-19H2,1-11H3,(H,34,35).

What are the key properties of 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 588.82 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69147092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).