methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate

C8H10N2O2 — CID 21160384

IUPACmethyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC/C(=C\C#N)N1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)7-3-2-6(10-7)4-5-9/h4,7,10H,2-3H2,1H3/b6-4+/t7-/m0/s1
InChIKeyRKPPAGDTSUPCGI-KNIZRNDPSA-N
MW166.18 g/mol
LogP0.32
Rot. Bonds1

About methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate

methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate (PubChem CID 21160384) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate
PubChem CID21160384
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC/C(=C\C#N)N1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)7-3-2-6(10-7)4-5-9/h4,7,10H,2-3H2,1H3/b6-4+/t7-/m0/s1
InChIKeyRKPPAGDTSUPCGI-KNIZRNDPSA-N
XLogP0.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate (CID 21160384) is methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC/C(=C\C#N)N1.
What is the InChIKey of methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate?
The InChIKey is RKPPAGDTSUPCGI-KNIZRNDPSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)7-3-2-6(10-7)4-5-9/h4,7,10H,2-3H2,1H3/b6-4+/t7-/m0/s1.
What are the key properties of methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate?
methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 21160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).