ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate

C12H14N2O4 — CID 102154412

IUPACethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1cccc(OC)c1
InChIInChI=1S/C12H14N2O4/c1-3-18-12(16)10(14-13)11(15)8-5-4-6-9(7-8)17-2/h4-7,11,15H,3H2,1-2H3
InChIKeyQZWWVIPXAZYFEI-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.96
Rot. Bonds5

About ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate

ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate (PubChem CID 102154412) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
PubChem CID102154412
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1cccc(OC)c1
InChIInChI=1S/C12H14N2O4/c1-3-18-12(16)10(14-13)11(15)8-5-4-6-9(7-8)17-2/h4-7,11,15H,3H2,1-2H3
InChIKeyQZWWVIPXAZYFEI-UHFFFAOYSA-N
XLogP0.96
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-2-diazo-3-(3-methoxyphenyl)-3-[(2,2,2-trichloroacetyl)amino]propanoate
CID 102191238
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
(2S)-2-hydroxy-2-(3-methoxyphenyl)acetohydrazide
CID 124673307
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
1-(3-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79189676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate (CID 102154412) is ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate is CCOC(=O)C(=[N+]=[N-])C(O)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate?
The InChIKey is QZWWVIPXAZYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-18-12(16)10(14-13)11(15)8-5-4-6-9(7-8)17-2/h4-7,11,15H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate?
ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate has a molecular weight of 250.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 102154412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).