tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate

C16H25NO3 — CID 162413135

IUPACtert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
SMILESC=CCCCC[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C
InChIInChI=1S/C16H25NO3/c1-6-8-9-10-11-12-13(7-2)17(14(12)18)15(19)20-16(3,4)5/h6-7,12-13H,1-2,8-11H2,3-5H3/t12-,13+/m1/s1
InChIKeyQBQWPHNUZMGZKV-OLZOCXBDSA-N
MW279.38 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate

tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate (PubChem CID 162413135) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
PubChem CID162413135
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
SMILESC=CCCCC[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C
InChIInChI=1S/C16H25NO3/c1-6-8-9-10-11-12-13(7-2)17(14(12)18)15(19)20-16(3,4)5/h6-7,12-13H,1-2,8-11H2,3-5H3/t12-,13+/m1/s1
InChIKeyQBQWPHNUZMGZKV-OLZOCXBDSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
CID 12034472
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
CID 140674867
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
CID 101410913
tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960218
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate (CID 162413135) is tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate is C=CCCCC[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C.
What is the InChIKey of tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate?
The InChIKey is QBQWPHNUZMGZKV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-8-9-10-11-12-13(7-2)17(14(12)18)15(19)20-16(3,4)5/h6-7,12-13H,1-2,8-11H2,3-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate?
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 162413135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).