(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate

C17H17N7O6 — CID 155099635

IUPAC(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
SMILESCC(N=[N+]=[N-])C1C(=O)NC1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N7O6/c1-8(13-12(16(26)20-13)9(2)22-23-19)15(25)14(21-18)17(27)30-7-10-3-5-11(6-4-10)24(28)29/h3-6,8-9,12-13H,7H2,1-2H3,(H,20,26)
InChIKeyOCZPTRFLGDHXPY-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.33
Rot. Bonds9

About (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate

(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate (PubChem CID 155099635) has the molecular formula C17H17N7O6 and a molecular weight of 415.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
PubChem CID155099635
Molecular FormulaC17H17N7O6
Molecular Weight415.37 g/mol
Exact Mass415.12
IUPAC Name(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
SMILESCC(N=[N+]=[N-])C1C(=O)NC1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N7O6/c1-8(13-12(16(26)20-13)9(2)22-23-19)15(25)14(21-18)17(27)30-7-10-3-5-11(6-4-10)24(28)29/h3-6,8-9,12-13H,7H2,1-2H3,(H,20,26)
InChIKeyOCZPTRFLGDHXPY-UHFFFAOYSA-N
XLogP1.33
TPSA200.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.33
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': '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-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 175279310
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
CID 155613610
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
CID 162454204
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate (CID 155099635) is (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate is CC(N=[N+]=[N-])C1C(=O)NC1C(C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
The InChIKey is OCZPTRFLGDHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O6/c1-8(13-12(16(26)20-13)9(2)22-23-19)15(25)14(21-18)17(27)30-7-10-3-5-11(6-4-10)24(28)29/h3-6,8-9,12-13H,7H2,1-2H3,(H,20,26).
What are the key properties of (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate?
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate has a molecular weight of 415.37 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate is sourced from PubChem (CID 155099635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).