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

C24H40N4O5Si — CID 165366033

IUPACtert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(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]1C(C#N)=CNCC#N
InChIInChI=1S/C24H40N4O5Si/c1-22(2,3)33-21(29)28-17(15-30-34(9,10)23(4,5)6)19-20(32-24(7,8)31-19)18(28)16(13-26)14-27-12-11-25/h14,17-20,27H,12,15H2,1-10H3/t17-,18+,19-,20+/m1/s1
InChIKeyGNOMBSMFNVCKGN-WCIQWLHISA-N
MW492.69 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 165366033) has the molecular formula C24H40N4O5Si and a molecular weight of 492.69 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID165366033
Molecular FormulaC24H40N4O5Si
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(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]1C(C#N)=CNCC#N
InChIInChI=1S/C24H40N4O5Si/c1-22(2,3)33-21(29)28-17(15-30-34(9,10)23(4,5)6)19-20(32-24(7,8)31-19)18(28)16(13-26)14-27-12-11-25/h14,17-20,27H,12,15H2,1-10H3/t17-,18+,19-,20+/m1/s1
InChIKeyGNOMBSMFNVCKGN-WCIQWLHISA-N
XLogP4.04
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylethyl (3aS,4S,6R,6aR)-4-((1Z)-1-cyano-2-hydroxyethenyl)-6-((((1,1-dimethylethyl)dimethylsilyl)oxy)methyl)tetrahydro-2,2-dimethyl-5H-1,3-dioxolo(4,5-c)pyrrole-5-carboxylate
CID 15511186
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-cyano-2-hydroxyethenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 69212232
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[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 69212281
tert-butyl (6aR,8R,9aS)-8-[1-cyano-2-[(2-ethoxy-2-oxoethyl)amino]ethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
CID 170851341
tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 18381376
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 45358733
tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157900
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157902
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157972
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 173540004
tert-butyl (3aS,4S,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 173732370
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 165366033) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)ethenyl]-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]1C(C#N)=CNCC#N.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is GNOMBSMFNVCKGN-WCIQWLHISA-N. The full InChI is InChI=1S/C24H40N4O5Si/c1-22(2,3)33-21(29)28-17(15-30-34(9,10)23(4,5)6)19-20(32-24(7,8)31-19)18(28)16(13-26)14-27-12-11-25/h14,17-20,27H,12,15H2,1-10H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[1-cyano-2-(cyanomethylamino)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-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 492.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[1-cyano-2-(cyanomethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 165366033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).