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

C24H43N3O5Si — CID 45358733

IUPACtert-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
SMILESCN(C)/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/C24H43N3O5Si/c1-22(2,3)32-21(28)27-17(15-29-33(11,12)23(4,5)6)19-20(31-24(7,8)30-19)18(27)16(13-25)14-26(9)10/h14,17-20H,15H2,1-12H3/b16-14+/t17-,18+,19-,20+/m1/s1
InChIKeyOXKQYQFUCWCJAG-AOXUMUKISA-N
MW481.71 g/mol
LogP4.49
Rot. Bonds5

About 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

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 (PubChem CID 45358733) has the molecular formula C24H43N3O5Si and a molecular weight of 481.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID45358733
Molecular FormulaC24H43N3O5Si
Molecular Weight481.71 g/mol
Exact Mass481.30
IUPAC Nametert-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
SMILESCN(C)/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/C24H43N3O5Si/c1-22(2,3)32-21(28)27-17(15-29-33(11,12)23(4,5)6)19-20(31-24(7,8)30-19)18(27)16(13-25)14-26(9)10/h14,17-20H,15H2,1-12H3/b16-14+/t17-,18+,19-,20+/m1/s1
InChIKeyOXKQYQFUCWCJAG-AOXUMUKISA-N
XLogP4.49
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
tert-butyl (3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11487580
tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90176326
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171
tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
CID 158982369
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538
tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044366
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 72702644
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 134958998

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-(dimethylamino)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-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 45358733) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)/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-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is OXKQYQFUCWCJAG-AOXUMUKISA-N. The full InChI is InChI=1S/C24H43N3O5Si/c1-22(2,3)32-21(28)27-17(15-29-33(11,12)23(4,5)6)19-20(31-24(7,8)30-19)18(27)16(13-25)14-26(9)10/h14,17-20H,15H2,1-12H3/b16-14+/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-[(Z)-1-cyano-2-(dimethylamino)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-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 481.71 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 45358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).