[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate

C17H18N4O8 — CID 171768155

IUPAC[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
SMILESC[C@@H](O)[C@H]1C(O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O8/c1-7(12-11(8(2)22)15(24)19-12)14(23)13(20-18)17(26)29-16(25)9-3-5-10(6-4-9)21(27)28/h3-8,11-12,15,19,22,24H,1-2H3/t7-,8-,11-,12-,15?/m1/s1
InChIKeySIBRVYNNHCXPJJ-MNQJGZSWSA-N
MW406.35 g/mol
LogP-0.56
Rot. Bonds7

About [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate

[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate (PubChem CID 171768155) has the molecular formula C17H18N4O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
PubChem CID171768155
Molecular FormulaC17H18N4O8
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
SMILESC[C@@H](O)[C@H]1C(O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O8/c1-7(12-11(8(2)22)15(24)19-12)14(23)13(20-18)17(26)29-16(25)9-3-5-10(6-4-9)21(27)28/h3-8,11-12,15,19,22,24H,1-2H3/t7-,8-,11-,12-,15?/m1/s1
InChIKeySIBRVYNNHCXPJJ-MNQJGZSWSA-N
XLogP-0.56
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[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 (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(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
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
acetyl 2-diazo-2-(4-nitrophenyl)acetate
CID 72988257
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid
CID 155229423
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
butan-2-yl 4-nitrobenzoate
CID 591695
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The IUPAC name of [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate (CID 171768155) is [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate.
What is the SMILES notation for [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The canonical SMILES for [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate is C[C@@H](O)[C@H]1C(O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The InChIKey is SIBRVYNNHCXPJJ-MNQJGZSWSA-N. The full InChI is InChI=1S/C17H18N4O8/c1-7(12-11(8(2)22)15(24)19-12)14(23)13(20-18)17(26)29-16(25)9-3-5-10(6-4-9)21(27)28/h3-8,11-12,15,19,22,24H,1-2H3/t7-,8-,11-,12-,15?/m1/s1.
What are the key properties of [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate has a molecular weight of 406.35 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate is sourced from PubChem (CID 171768155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).