tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C16H26N2O4S — CID 21044366

IUPACtert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCSCC1C2OC(C)(C)OC2C(CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-15(2,3)22-14(19)18-10(7-8-17)12-13(11(18)9-23-6)21-16(4,5)20-12/h10-13H,7,9H2,1-6H3
InChIKeyJEOXODIMPGKDTK-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 21044366) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID21044366
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCSCC1C2OC(C)(C)OC2C(CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-15(2,3)22-14(19)18-10(7-8-17)12-13(11(18)9-23-6)21-16(4,5)20-12/h10-13H,7,9H2,1-6H3
InChIKeyJEOXODIMPGKDTK-UHFFFAOYSA-N
XLogP2.77
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-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,4S,6S,6aS)-6-(cyanomethyl)-2,2-dimethyl-4-(propylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11222475
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 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 71116033
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 (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
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 (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate
CID 18336794
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of 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) is tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CSCC1C2OC(C)(C)OC2C(CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is JEOXODIMPGKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-15(2,3)22-14(19)18-10(7-8-17)12-13(11(18)9-23-6)21-16(4,5)20-12/h10-13H,7,9H2,1-6H3.
What are the key properties of tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 21044366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).