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

C18H30N2O4S — CID 11222475

IUPACtert-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
SMILESCCCSC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4S/c1-7-10-25-11-13-15-14(22-18(5,6)23-15)12(8-9-19)20(13)16(21)24-17(2,3)4/h12-15H,7-8,10-11H2,1-6H3/t12-,13+,14-,15+/m0/s1
InChIKeyWWZAMZVVGZLLSV-LJISPDSOSA-N
MW370.52 g/mol
LogP3.55
Rot. Bonds5

About 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

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 (PubChem CID 11222475) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11222475
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Nametert-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
SMILESCCCSC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4S/c1-7-10-25-11-13-15-14(22-18(5,6)23-15)12(8-9-19)20(13)16(21)24-17(2,3)4/h12-15H,7-8,10-11H2,1-6H3/t12-,13+,14-,15+/m0/s1
InChIKeyWWZAMZVVGZLLSV-LJISPDSOSA-N
XLogP3.55
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934619
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WWZAMZVVGZLLSV-LJISPDSOSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-7-10-25-11-13-15-14(22-18(5,6)23-15)12(8-9-19)20(13)16(21)24-17(2,3)4/h12-15H,7-8,10-11H2,1-6H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11222475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).