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

C22H40N2O5Si — CID 59796275

IUPACtert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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@@]2(C)[C@@H]1CC#N
InChIInChI=1S/C22H40N2O5Si/c1-19(2,3)28-18(25)24-15(14-26-30(10,11)20(4,5)6)17-22(9,16(24)12-13-23)29-21(7,8)27-17/h15-17H,12,14H2,1-11H3/t15-,16+,17-,22+/m1/s1
InChIKeyLRMZWHARUVNARN-SVQXRNPESA-N
MW440.66 g/mol
LogP4.82
Rot. Bonds4

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

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 59796275) has the molecular formula C22H40N2O5Si and a molecular weight of 440.66 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID59796275
Molecular FormulaC22H40N2O5Si
Molecular Weight440.66 g/mol
Exact Mass440.27
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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@@]2(C)[C@@H]1CC#N
InChIInChI=1S/C22H40N2O5Si/c1-19(2,3)28-18(25)24-15(14-26-30(10,11)20(4,5)6)17-22(9,16(24)12-13-23)29-21(7,8)27-17/h15-17H,12,14H2,1-11H3/t15-,16+,17-,22+/m1/s1
InChIKeyLRMZWHARUVNARN-SVQXRNPESA-N
XLogP4.82
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 59796275) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[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@@]2(C)[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is LRMZWHARUVNARN-SVQXRNPESA-N. The full InChI is InChI=1S/C22H40N2O5Si/c1-19(2,3)28-18(25)24-15(14-26-30(10,11)20(4,5)6)17-22(9,16(24)12-13-23)29-21(7,8)27-17/h15-17H,12,14H2,1-11H3/t15-,16+,17-,22+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 440.66 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 59796275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).