tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C26H45N3O7Si — CID 15511187

IUPACtert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)CN/C=C(\C#N)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H45N3O7Si/c1-12-32-19(30)15-28-14-17(13-27)20-22-21(34-26(8,9)35-22)18(16-33-37(10,11)25(5,6)7)29(20)23(31)36-24(2,3)4/h14,18,20-22,28H,12,15-16H2,1-11H3/b17-14+/t18-,20+,21-,22+/m1/s1
InChIKeyRTZMJXWLCGZIID-HTDREYPSSA-N
MW539.75 g/mol
LogP4.08
Rot. Bonds8

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

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 15511187) has the molecular formula C26H45N3O7Si and a molecular weight of 539.75 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID15511187
Molecular FormulaC26H45N3O7Si
Molecular Weight539.75 g/mol
Exact Mass539.30
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)CN/C=C(\C#N)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H45N3O7Si/c1-12-32-19(30)15-28-14-17(13-27)20-22-21(34-26(8,9)35-22)18(16-33-37(10,11)25(5,6)7)29(20)23(31)36-24(2,3)4/h14,18,20-22,28H,12,15-16H2,1-11H3/b17-14+/t18-,20+,21-,22+/m1/s1
InChIKeyRTZMJXWLCGZIID-HTDREYPSSA-N
XLogP4.08
TPSA119.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-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)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 15511187) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-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)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-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)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)CN/C=C(\C#N)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is RTZMJXWLCGZIID-HTDREYPSSA-N. The full InChI is InChI=1S/C26H45N3O7Si/c1-12-32-19(30)15-28-14-17(13-27)20-22-21(34-26(8,9)35-22)18(16-33-37(10,11)25(5,6)7)29(20)23(31)36-24(2,3)4/h14,18,20-22,28H,12,15-16H2,1-11H3/b17-14+/t18-,20+,21-,22+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 539.75 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 15511187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).