(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate

C16H16N4O7 — CID 56625991

IUPAC(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O7/c1-8(21)13-11(18-15(13)23)6-12(22)14(19-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26/h2-5,8,11,13,21H,6-7H2,1H3,(H,18,23)/t8-,11-,13-/m1/s1
InChIKeyWSVPCPKKQRAKMA-XTWCZFFVSA-N
MW376.33 g/mol
LogP-0.24
Rot. Bonds8

About (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate

(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate (PubChem CID 56625991) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
PubChem CID56625991
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O7/c1-8(21)13-11(18-15(13)23)6-12(22)14(19-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26/h2-5,8,11,13,21H,6-7H2,1H3,(H,18,23)/t8-,11-,13-/m1/s1
InChIKeyWSVPCPKKQRAKMA-XTWCZFFVSA-N
XLogP-0.24
TPSA172.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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': 'imine_1', '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 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(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-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
(4-azidophenyl)methyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-yl]butanoate
CID 162454204
(4-azidophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 159116662
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(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 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
CID 155229433
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
CID 136729031
CID 136729031

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate (CID 56625991) is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate is C[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The InChIKey is WSVPCPKKQRAKMA-XTWCZFFVSA-N. The full InChI is InChI=1S/C16H16N4O7/c1-8(21)13-11(18-15(13)23)6-12(22)14(19-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26/h2-5,8,11,13,21H,6-7H2,1H3,(H,18,23)/t8-,11-,13-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate has a molecular weight of 376.33 g/mol, XLogP of -0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate is sourced from PubChem (CID 56625991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).