ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate

C15H20BrFN2O3 — CID 66552763

IUPACethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(C/N=N/C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O3/c1-5-22-13(20)15(21,9-18-19-14(2,3)4)11-8-10(16)6-7-12(11)17/h6-8,21H,5,9H2,1-4H3/b19-18+/t15-/m0/s1
InChIKeyYGSIINAFEJUSBY-MJWGMMHASA-N
MW375.24 g/mol
LogP3.59
Rot. Bonds5

About ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate

ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate (PubChem CID 66552763) has the molecular formula C15H20BrFN2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate
PubChem CID66552763
Molecular FormulaC15H20BrFN2O3
Molecular Weight375.24 g/mol
Exact Mass374.06
IUPAC Nameethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(C/N=N/C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O3/c1-5-22-13(20)15(21,9-18-19-14(2,3)4)11-8-10(16)6-7-12(11)17/h6-8,21H,5,9H2,1-4H3/b19-18+/t15-/m0/s1
InChIKeyYGSIINAFEJUSBY-MJWGMMHASA-N
XLogP3.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.59
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'}

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Related Compounds

ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
CID 102258948
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
1-azido-2-(5-bromo-2-fluorophenyl)propan-2-ol
CID 123611548
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate (CID 66552763) is ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate is CCOC(=O)[C@](O)(C/N=N/C(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate?
The InChIKey is YGSIINAFEJUSBY-MJWGMMHASA-N. The full InChI is InChI=1S/C15H20BrFN2O3/c1-5-22-13(20)15(21,9-18-19-14(2,3)4)11-8-10(16)6-7-12(11)17/h6-8,21H,5,9H2,1-4H3/b19-18+/t15-/m0/s1.
What are the key properties of ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate?
ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate has a molecular weight of 375.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate is sourced from PubChem (CID 66552763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).