ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate

C15H23NO5 — CID 12972866

IUPACditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
SMILESC=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-8-9-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h8-10H,1H2,2-7H3/t9-,10+/m1/s1
InChIKeyLCEWKWBZXGZJHG-ZJUUUORDSA-N
MW297.35 g/mol
LogP2.28
Rot. Bonds2

About ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate

ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate (PubChem CID 12972866) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
PubChem CID12972866
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
SMILESC=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-8-9-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h8-10H,1H2,2-7H3/t9-,10+/m1/s1
InChIKeyLCEWKWBZXGZJHG-ZJUUUORDSA-N
XLogP2.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-ethenyl-4-oxoazetidine-2-carboxylate
CID 12972862
ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
CID 10924199
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
CID 101410913
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
CID 162413135
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
tert-butyl (3S,4R)-4-ethenyl-3-ethyl-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
CID 135003860
tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate (CID 12972866) is ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate is C=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate?
The InChIKey is LCEWKWBZXGZJHG-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H23NO5/c1-8-9-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h8-10H,1H2,2-7H3/t9-,10+/m1/s1.
What are the key properties of ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate?
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate is sourced from PubChem (CID 12972866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).