tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C14H20N2O2 — CID 142582625

IUPACtert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC/C(=C/C#N)C2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(6-7-15)12(11)9-16/h6,11-12H,4-5,8-9H2,1-3H3/b10-6-
InChIKeyNKRNJYWQQYKWAS-POHAHGRESA-N
MW248.33 g/mol
LogP2.71
Rot. Bonds

About tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 142582625) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID142582625
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC/C(=C/C#N)C2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(6-7-15)12(11)9-16/h6,11-12H,4-5,8-9H2,1-3H3/b10-6-
InChIKeyNKRNJYWQQYKWAS-POHAHGRESA-N
XLogP2.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 155892275
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
CID 23138876
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 142582625) is tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC/C(=C/C#N)C2C1.
What is the InChIKey of tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is NKRNJYWQQYKWAS-POHAHGRESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11-5-4-10(6-7-15)12(11)9-16/h6,11-12H,4-5,8-9H2,1-3H3/b10-6-.
What are the key properties of tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 142582625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).