ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate

C12H15BrO2 — CID 129395857

IUPACethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)9(2)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyXBUSHOXQWPFVPY-VIFPVBQESA-N
MW271.15 g/mol
LogP3.19
Rot. Bonds4

About ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate

ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate (PubChem CID 129395857) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
PubChem CID129395857
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)9(2)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyXBUSHOXQWPFVPY-VIFPVBQESA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate (CID 129395857) is ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate is CCOC(=O)[C@@H](C)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate?
The InChIKey is XBUSHOXQWPFVPY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12(14)9(2)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate?
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate has a molecular weight of 271.15 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate is sourced from PubChem (CID 129395857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).