ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

C16H25NO6 — CID 11067390

IUPACditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCO/C=C1\C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO6/c1-15(2,3)22-13(19)11-8-10(9-21-7)12(18)17(11)14(20)23-16(4,5)6/h9,11H,8H2,1-7H3/b10-9+/t11-/m0/s1
InChIKeyDGWRJXKIRKGDDF-USKTWTLRSA-N
MW327.38 g/mol
LogP2.39
Rot. Bonds2

About ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11067390) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11067390
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Nameditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCO/C=C1\C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO6/c1-15(2,3)22-13(19)11-8-10(9-21-7)12(18)17(11)14(20)23-16(4,5)6/h9,11H,8H2,1-7H3/b10-9+/t11-/m0/s1
InChIKeyDGWRJXKIRKGDDF-USKTWTLRSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11702142
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
CID 10452806
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11067390) is ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is CO/C=C1\C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is DGWRJXKIRKGDDF-USKTWTLRSA-N. The full InChI is InChI=1S/C16H25NO6/c1-15(2,3)22-13(19)11-8-10(9-21-7)12(18)17(11)14(20)23-16(4,5)6/h9,11H,8H2,1-7H3/b10-9+/t11-/m0/s1.
What are the key properties of ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11067390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).