About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene (PubChem CID 163257187) has the molecular formula C23H38N2O6
and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene.
Molecular Properties
| Compound Name | tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene |
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| PubChem CID | 163257187 |
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| Molecular Formula | C23H38N2O6 |
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| Molecular Weight | 438.57 g/mol |
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| Exact Mass | 438.27 |
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| IUPAC Name | tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene |
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| SMILES | C=C(C)C.CC(C)(C)OC(=O)N(CCC/C=C/C(=O)N1CCC1=O)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C19H30N2O6.C4H8/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)12-9-7-8-10-14(22)20-13-11-15(20)23;1-4(2)3/h8,10H,7,9,11-13H2,1-6H3;1H2,2-3H3/b10-8+; |
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| InChIKey | IGKOHVSKQKTEOY-VRTOBVRTSA-N |
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| XLogP | 4.84 |
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| TPSA | 93.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 438.57 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene (CID 163257187) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene is C=C(C)C.CC(C)(C)OC(=O)N(CCC/C=C/C(=O)N1CCC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene?
The InChIKey is IGKOHVSKQKTEOY-VRTOBVRTSA-N. The full InChI is InChI=1S/C19H30N2O6.C4H8/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)12-9-7-8-10-14(22)20-13-11-15(20)23;1-4(2)3/h8,10H,7,9,11-13H2,1-6H3;1H2,2-3H3/b10-8+;.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene has a molecular weight of 438.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate;2-methylprop-1-ene is sourced from PubChem (CID 163257187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).