ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate

C12H15BrO4 — CID 102076818

IUPACethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)c1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrO4/c1-3-17-12(15)10(7-14)9-6-8(13)4-5-11(9)16-2/h4-6,10,14H,3,7H2,1-2H3/t10-/m1/s1
InChIKeyRNJDCUNNWYEATQ-SNVBAGLBSA-N
MW303.15 g/mol
LogP2.10
Rot. Bonds5

About ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate

ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate (PubChem CID 102076818) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
PubChem CID102076818
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](CO)c1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrO4/c1-3-17-12(15)10(7-14)9-6-8(13)4-5-11(9)16-2/h4-6,10,14H,3,7H2,1-2H3/t10-/m1/s1
InChIKeyRNJDCUNNWYEATQ-SNVBAGLBSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate
CID 101435300
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64528994

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate (CID 102076818) is ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate is CCOC(=O)[C@H](CO)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate?
The InChIKey is RNJDCUNNWYEATQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-17-12(15)10(7-14)9-6-8(13)4-5-11(9)16-2/h4-6,10,14H,3,7H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate?
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate has a molecular weight of 303.15 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 102076818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).