ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate

C17H21Br2NO4 — CID 123411125

IUPACethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)C(C)C)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H21Br2NO4/c1-4-24-17(23)13(8-20-15(9-21)10(2)3)16(22)12-7-11(18)5-6-14(12)19/h5-8,10,13,15,21H,4,9H2,1-3H3/b20-8+/t13?,15-/m1/s1
InChIKeyPUZAXXMWSRRQGZ-IHLFXXTLSA-N
MW463.17 g/mol
LogP3.66
Rot. Bonds8

About ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate

ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate (PubChem CID 123411125) has the molecular formula C17H21Br2NO4 and a molecular weight of 463.17 g/mol. Its IUPAC name is ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate
PubChem CID123411125
Molecular FormulaC17H21Br2NO4
Molecular Weight463.17 g/mol
Exact Mass460.98
IUPAC Nameethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)C(C)C)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H21Br2NO4/c1-4-24-17(23)13(8-20-15(9-21)10(2)3)16(22)12-7-11(18)5-6-14(12)19/h5-8,10,13,15,21H,4,9H2,1-3H3/b20-8+/t13?,15-/m1/s1
InChIKeyPUZAXXMWSRRQGZ-IHLFXXTLSA-N
XLogP3.66
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
CID 91148062
2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one
CID 46307594
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91126025
2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one
CID 46307593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate (CID 123411125) is ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate is CCOC(=O)C(/C=N/[C@H](CO)C(C)C)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate?
The InChIKey is PUZAXXMWSRRQGZ-IHLFXXTLSA-N. The full InChI is InChI=1S/C17H21Br2NO4/c1-4-24-17(23)13(8-20-15(9-21)10(2)3)16(22)12-7-11(18)5-6-14(12)19/h5-8,10,13,15,21H,4,9H2,1-3H3/b20-8+/t13?,15-/m1/s1.
What are the key properties of ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate?
ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate has a molecular weight of 463.17 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate is sourced from PubChem (CID 123411125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).