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

C21H38N2O5Si — CID 58682798

IUPACtert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-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)OC2[C@@H]1CC#N
InChIInChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-14(11-12-22)16-17(27-21(7,8)26-16)15(23)13-25-29(9,10)20(4,5)6/h14-17H,11,13H2,1-10H3/t14-,15+,16?,17-/m0/s1
InChIKeyIVDCKBIFTAMOED-WFVVYAPDSA-N
MW426.63 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 58682798) has the molecular formula C21H38N2O5Si and a molecular weight of 426.63 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID58682798
Molecular FormulaC21H38N2O5Si
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Nametert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-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)OC2[C@@H]1CC#N
InChIInChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-14(11-12-22)16-17(27-21(7,8)26-16)15(23)13-25-29(9,10)20(4,5)6/h14-17H,11,13H2,1-10H3/t14-,15+,16?,17-/m0/s1
InChIKeyIVDCKBIFTAMOED-WFVVYAPDSA-N
XLogP4.43
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-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

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 (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11426953
(3aR,4R,6S,6aS)-tert-butyl 4-(((tert-butyldimethylsilyl)oxy)methyl)-6-(cyanomethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 15511185
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 (6aR,8S,9aS)-8-(cyanomethyl)-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 21631681
tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819334
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 18336798
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 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044363
Tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044364
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 58682798) is tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-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,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-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)OC2[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is IVDCKBIFTAMOED-WFVVYAPDSA-N. The full InChI is InChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-14(11-12-22)16-17(27-21(7,8)26-16)15(23)13-25-29(9,10)20(4,5)6/h14-17H,11,13H2,1-10H3/t14-,15+,16?,17-/m0/s1.
What are the key properties of tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 426.63 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58682798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).