tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate

C12H19NO3 — CID 95898037

IUPACtert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
SMILESC=CCC[C@H]1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-9-8-10(14)13(9)11(15)16-12(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyCJYHNFUBVXDEOT-VIFPVBQESA-N
MW225.29 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate

tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate (PubChem CID 95898037) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
PubChem CID95898037
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
SMILESC=CCC[C@H]1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-9-8-10(14)13(9)11(15)16-12(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyCJYHNFUBVXDEOT-VIFPVBQESA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
CID 162413135
tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
CID 12034472
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
CID 101410913
2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate
CID 138965353
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate (CID 95898037) is tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate is C=CCC[C@H]1CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate?
The InChIKey is CJYHNFUBVXDEOT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-9-8-10(14)13(9)11(15)16-12(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate?
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 95898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).