[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate

C28H46N2O7Si2 — CID 70535346

IUPAC[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate
SMILESC/C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)=C1\C(=O)N([Si](C)(C)C(C)(C)C)C1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46N2O7Si2/c1-20(18-35-26(32)36-19-21-12-14-22(15-13-21)30(33)34)24-23(16-17-37-39(10,11)28(5,6)7)29(25(24)31)38(8,9)27(2,3)4/h12-15,23H,16-19H2,1-11H3/b24-20+
InChIKeyHLVRZIJMZSKKAC-HIXSDJFHSA-N
MW578.86 g/mol
LogP7.19
Rot. Bonds10

About [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate

[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate (PubChem CID 70535346) has the molecular formula C28H46N2O7Si2 and a molecular weight of 578.86 g/mol. Its IUPAC name is [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate
PubChem CID70535346
Molecular FormulaC28H46N2O7Si2
Molecular Weight578.86 g/mol
Exact Mass578.28
IUPAC Name[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate
SMILESC/C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)=C1\C(=O)N([Si](C)(C)C(C)(C)C)C1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46N2O7Si2/c1-20(18-35-26(32)36-19-21-12-14-22(15-13-21)30(33)34)24-23(16-17-37-39(10,11)28(5,6)7)29(25(24)31)38(8,9)27(2,3)4/h12-15,23H,16-19H2,1-11H3/b24-20+
InChIKeyHLVRZIJMZSKKAC-HIXSDJFHSA-N
XLogP7.19
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
CID 70477613
(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
CID 70432506
(4-nitrophenyl)methyl (5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-formyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18607660
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 57282690
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164
3-[(5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]benzoic acid
CID 70436413
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
1-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-nitrobenzene-1,2-diamine
CID 168827188
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
CID 173407322
(4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate
CID 132528209

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate?
The IUPAC name of [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate (CID 70535346) is [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate.
What is the SMILES notation for [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate?
The canonical SMILES for [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate is C/C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)=C1\C(=O)N([Si](C)(C)C(C)(C)C)C1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate?
The InChIKey is HLVRZIJMZSKKAC-HIXSDJFHSA-N. The full InChI is InChI=1S/C28H46N2O7Si2/c1-20(18-35-26(32)36-19-21-12-14-22(15-13-21)30(33)34)24-23(16-17-37-39(10,11)28(5,6)7)29(25(24)31)38(8,9)27(2,3)4/h12-15,23H,16-19H2,1-11H3/b24-20+.
What are the key properties of [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate?
[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate has a molecular weight of 578.86 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 70535346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).