methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate

C13H14N2O5 — CID 102317420

IUPACmethyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14N2O5/c1-3-20-13(18)10(15-14)11(16)8-4-6-9(7-5-8)12(17)19-2/h4-7,11,16H,3H2,1-2H3
InChIKeyBQPLVBYEBPMHLO-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.74
Rot. Bonds5

About methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate

methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate (PubChem CID 102317420) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate
PubChem CID102317420
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H14N2O5/c1-3-20-13(18)10(15-14)11(16)8-4-6-9(7-5-8)12(17)19-2/h4-7,11,16H,3H2,1-2H3
InChIKeyBQPLVBYEBPMHLO-UHFFFAOYSA-N
XLogP0.74
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
CID 102317416
ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
CID 102154412
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 59245023
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
bis[hydroxy-(4-methoxycarbonylphenyl)methyl]phosphinic acid
CID 122372615
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate (CID 102317420) is methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate is CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate?
The InChIKey is BQPLVBYEBPMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(18)10(15-14)11(16)8-4-6-9(7-5-8)12(17)19-2/h4-7,11,16H,3H2,1-2H3.
What are the key properties of methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate?
methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate has a molecular weight of 278.26 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate is sourced from PubChem (CID 102317420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).