3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile

C29H35N3O4Si — CID 66825674

About 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile

3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 66825674) has the molecular formula C29H35N3O4Si and a molecular weight of 517.70 g/mol. Its IUPAC name is 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile
• PubChem CID: 66825674
• Molecular Formula: C29H35N3O4Si
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile
• SMILES: CC1(C)OC2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3c[nH]c(C#N)c3N)C2O1
• InChI: InChI=1S/C29H35N3O4Si/c1-28(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)33-18-23-26-27(36-29(4,5)35-26)25(34-23)21-17-32-22(16-30)24(21)31/h6-15,17,23,25-27,32H,18,31H2,1-5H3
• InChIKey: FNJVKMGDQYZHDT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
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 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile?

The IUPAC name of 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile (CID 66825674) is 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile.

What is the SMILES notation for 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile?

The canonical SMILES for 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile is CC1(C)OC2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3c[nH]c(C#N)c3N)C2O1.

What is the InChIKey of 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile?

The InChIKey is FNJVKMGDQYZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4Si/c1-28(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)33-18-23-26-27(36-29(4,5)35-26)25(34-23)21-17-32-22(16-30)24(21)31/h6-15,17,23,25-27,32H,18,31H2,1-5H3.

What are the key properties of 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile?

3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 517.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 66825674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).