1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

C13H16N2O5 — CID 11055054

IUPAC1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\C#N)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H16N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8(5-6-14)10(15)16/h5,9H,7H2,1-4H3/b8-5+/t9-/m0/s1
InChIKeyNWUYQMDUMSEVPS-QRJSTWQJSA-N
MW280.28 g/mol
LogP1.15
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11055054) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11055054
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\C#N)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H16N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8(5-6-14)10(15)16/h5,9H,7H2,1-4H3/b8-5+/t9-/m0/s1
InChIKeyNWUYQMDUMSEVPS-QRJSTWQJSA-N
XLogP1.15
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11055054) is 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C/C(=C\C#N)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is NWUYQMDUMSEVPS-QRJSTWQJSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8(5-6-14)10(15)16/h5,9H,7H2,1-4H3/b8-5+/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11055054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).