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

C22H30N6O5Si — CID 159116662

IUPAC(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H30N6O5Si/c1-13(33-34(5,6)22(2,3)4)18-16(25-20(18)30)11-17(29)19(26-23)21(31)32-12-14-7-9-15(10-8-14)27-28-24/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)/t13-,16-,18-/m1/s1
InChIKeyUXPTVZXWURGEIJ-MZMPZRCHSA-N
MW486.61 g/mol
LogP3.83
Rot. Bonds10

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

(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate (PubChem CID 159116662) has the molecular formula C22H30N6O5Si and a molecular weight of 486.61 g/mol. Its IUPAC name is (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Name(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
PubChem CID159116662
Molecular FormulaC22H30N6O5Si
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H30N6O5Si/c1-13(33-34(5,6)22(2,3)4)18-16(25-20(18)30)11-17(29)19(26-23)21(31)32-12-14-7-9-15(10-8-14)27-28-24/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)/t13-,16-,18-/m1/s1
InChIKeyUXPTVZXWURGEIJ-MZMPZRCHSA-N
XLogP3.83
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
CID 162454204
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10525292
[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl N-tert-butylcarbamate
CID 69411563
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
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
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-3-methoxy-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10524518
tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11331199
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(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 (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The IUPAC name of (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate (CID 159116662) is (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate.
What is the SMILES notation for (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The canonical SMILES for (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The InChIKey is UXPTVZXWURGEIJ-MZMPZRCHSA-N. The full InChI is InChI=1S/C22H30N6O5Si/c1-13(33-34(5,6)22(2,3)4)18-16(25-20(18)30)11-17(29)19(26-23)21(31)32-12-14-7-9-15(10-8-14)27-28-24/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)/t13-,16-,18-/m1/s1.
What are the key properties of (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate has a molecular weight of 486.61 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 159116662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).