tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C25H42N2O5Si — CID 102068670

About tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102068670) has the molecular formula C25H42N2O5Si and a molecular weight of 478.71 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• PubChem CID: 102068670
• Molecular Formula: C25H42N2O5Si
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.29
• IUPAC Name: tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1ccc(N)cc1
• InChI: InChI=1S/C25H42N2O5Si/c1-23(2,3)32-22(28)27-18(15-29-33(9,10)24(4,5)6)20-21(31-25(7,8)30-20)19(27)16-11-13-17(26)14-12-16/h11-14,18-21H,15,26H2,1-10H3/t18-,19+,20-,21+/m1/s1
• InChIKey: QYIODGCJZJBCAX-MHTWAQMVSA-N
• XLogP: 5.47
• TPSA: 83.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102068670) is tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1ccc(N)cc1.

What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The InChIKey is QYIODGCJZJBCAX-MHTWAQMVSA-N. The full InChI is InChI=1S/C25H42N2O5Si/c1-23(2,3)32-22(28)27-18(15-29-33(9,10)24(4,5)6)20-21(31-25(7,8)30-20)19(27)16-11-13-17(26)14-12-16/h11-14,18-21H,15,26H2,1-10H3/t18-,19+,20-,21+/m1/s1.

What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 478.71 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,4S,6R,6aR)-4-(4-aminophenyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102068670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).