4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline

C26H42N2O3Si — CID 102068662

About 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline

4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline (PubChem CID 102068662) has the molecular formula C26H42N2O3Si and a molecular weight of 458.72 g/mol. Its IUPAC name is 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline.

Molecular Properties

• Compound Name: 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline
• PubChem CID: 102068662
• Molecular Formula: C26H42N2O3Si
• Molecular Weight: 458.72 g/mol
• Exact Mass: 458.30
• IUPAC Name: 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline
• SMILES: C=CCN(CC=C)c1ccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
• InChI: InChI=1S/C26H42N2O3Si/c1-10-16-28(17-11-2)20-14-12-19(13-15-20)22-24-23(30-26(6,7)31-24)21(27-22)18-29-32(8,9)25(3,4)5/h10-15,21-24,27H,1-2,16-18H2,3-9H3/t21-,22+,23-,24+/m1/s1
• InChIKey: VXISQNZIZJHWEG-QPXUXIHVSA-N
• XLogP: 5.42
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline?

The IUPAC name of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline (CID 102068662) is 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline.

What is the SMILES notation for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline?

The canonical SMILES for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline is C=CCN(CC=C)c1ccc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1.

What is the InChIKey of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline?

The InChIKey is VXISQNZIZJHWEG-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H42N2O3Si/c1-10-16-28(17-11-2)20-14-12-19(13-15-20)22-24-23(30-26(6,7)31-24)21(27-22)18-29-32(8,9)25(3,4)5/h10-15,21-24,27H,1-2,16-18H2,3-9H3/t21-,22+,23-,24+/m1/s1.

What are the key properties of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline?

4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline has a molecular weight of 458.72 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline is sourced from PubChem (CID 102068662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).