(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate

C22H30N6O5Si — CID 162454204

IUPAC(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H30N6O5Si/c1-5-34(6-2,7-3)33-14(4)19-17(25-21(19)30)12-18(29)20(26-23)22(31)32-13-15-8-10-16(11-9-15)27-28-24/h8-11,14,17,19H,5-7,12-13H2,1-4H3,(H,25,30)/t14-,17-,19-/m1/s1
InChIKeyIQQOXNHIFQVVIU-LSBZLQRGSA-N
MW486.61 g/mol
LogP3.83
Rot. Bonds13

About (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate

(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate (PubChem CID 162454204) has the molecular formula C22H30N6O5Si and a molecular weight of 486.61 g/mol. Its IUPAC name is (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate.

Molecular Properties

Compound Name(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
PubChem CID162454204
Molecular FormulaC22H30N6O5Si
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H30N6O5Si/c1-5-34(6-2,7-3)33-14(4)19-17(25-21(19)30)12-18(29)20(26-23)22(31)32-13-15-8-10-16(11-9-15)27-28-24/h8-11,14,17,19H,5-7,12-13H2,1-4H3,(H,25,30)/t14-,17-,19-/m1/s1
InChIKeyIQQOXNHIFQVVIU-LSBZLQRGSA-N
XLogP3.83
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
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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Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate?
The IUPAC name of (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate (CID 162454204) is (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate.
What is the SMILES notation for (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate?
The canonical SMILES for (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate is CC[Si](CC)(CC)O[C@H](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 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate?
The InChIKey is IQQOXNHIFQVVIU-LSBZLQRGSA-N. The full InChI is InChI=1S/C22H30N6O5Si/c1-5-34(6-2,7-3)33-14(4)19-17(25-21(19)30)12-18(29)20(26-23)22(31)32-13-15-8-10-16(11-9-15)27-28-24/h8-11,14,17,19H,5-7,12-13H2,1-4H3,(H,25,30)/t14-,17-,19-/m1/s1.
What are the key properties of (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate?
(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate has a molecular weight of 486.61 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate is sourced from PubChem (CID 162454204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).