ethyl 2-diazo-3-hydroxy-3-phenylbutanoate

C12H14N2O3 — CID 102059139

IUPACethyl 2-diazo-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-11(15)10(14-13)12(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3
InChIKeyKKDJKUPQDIWMGX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.13
Rot. Bonds4

About ethyl 2-diazo-3-hydroxy-3-phenylbutanoate

ethyl 2-diazo-3-hydroxy-3-phenylbutanoate (PubChem CID 102059139) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-diazo-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-hydroxy-3-phenylbutanoate
PubChem CID102059139
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-diazo-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-11(15)10(14-13)12(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3
InChIKeyKKDJKUPQDIWMGX-UHFFFAOYSA-N
XLogP1.13
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-3-phenylbutanoate
CID 220801
Methyl 3-hydroxy-3-phenylbutanoate
CID 249510
3-Hydroxy-2-methyl-3-phenylbutyric acid methyl ester
CID 577954
Ethyl (r)-3-hydroxy-3-phenylbutanoate
CID 747614
Ethyl 3-hydroxy-3-phenyl-4,4,4-trifluorobutyrate
CID 11129102
Ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 72800975
(3S)-2,2-Difluoro-3-hydroxy-3-phenylbutanoic acid ethyl ester
CID 93233770
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl (3S)-2-fluoro-3-hydroxy-3-phenylbutanoate
CID 134945361
ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 155932130
dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
CID 164683900
dimethyl (2R)-3-diazo-2-(4-fluorophenyl)-2-hydroxybutanedioate
CID 164683901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-hydroxy-3-phenylbutanoate?
The IUPAC name of ethyl 2-diazo-3-hydroxy-3-phenylbutanoate (CID 102059139) is ethyl 2-diazo-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for ethyl 2-diazo-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for ethyl 2-diazo-3-hydroxy-3-phenylbutanoate is CCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccccc1.
What is the InChIKey of ethyl 2-diazo-3-hydroxy-3-phenylbutanoate?
The InChIKey is KKDJKUPQDIWMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-11(15)10(14-13)12(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-hydroxy-3-phenylbutanoate?
ethyl 2-diazo-3-hydroxy-3-phenylbutanoate has a molecular weight of 234.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 102059139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).