2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate

C22H37N3O7Si — CID 90726980

IUPAC2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37N3O7Si/c1-12(15-14(18(27)24-15)13(2)32-33(9,10)22(6,7)8)17(26)16(25-23)19(28)30-11-31-20(29)21(3,4)5/h12-15H,11H2,1-10H3,(H,24,27)/t12-,13-,14-,15-/m1/s1
InChIKeyHYUJXAXDXVJVOL-KBUPBQIOSA-N
MW483.64 g/mol
LogP2.48
Rot. Bonds9

About 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate

2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate (PubChem CID 90726980) has the molecular formula C22H37N3O7Si and a molecular weight of 483.64 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
PubChem CID90726980
Molecular FormulaC22H37N3O7Si
Molecular Weight483.64 g/mol
Exact Mass483.24
IUPAC Name2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37N3O7Si/c1-12(15-14(18(27)24-15)13(2)32-33(9,10)22(6,7)8)17(26)16(25-23)19(28)30-11-31-20(29)21(3,4)5/h12-15H,11H2,1-10H3,(H,24,27)/t12-,13-,14-,15-/m1/s1
InChIKeyHYUJXAXDXVJVOL-KBUPBQIOSA-N
XLogP2.48
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 87677596
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
CID 102519854
(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 159116662
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-imidazol-1-yl-1-oxopropan-2-yl]azetidin-2-one
CID 58434557
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]azetidin-2-one
CID 11111393
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
(4R)-4-[(2R,3R)-3-[(1R)-1-aminoethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoic acid
CID 175279294
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate (CID 90726980) is 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The InChIKey is HYUJXAXDXVJVOL-KBUPBQIOSA-N. The full InChI is InChI=1S/C22H37N3O7Si/c1-12(15-14(18(27)24-15)13(2)32-33(9,10)22(6,7)8)17(26)16(25-23)19(28)30-11-31-20(29)21(3,4)5/h12-15H,11H2,1-10H3,(H,24,27)/t12-,13-,14-,15-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate has a molecular weight of 483.64 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate is sourced from PubChem (CID 90726980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).