methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate

C12H13BrO4 — CID 94158655

IUPACmethyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C12H13BrO4/c1-7(14)10-6-9(13)4-5-11(10)17-8(2)12(15)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyGHONBQSQUOHHTL-QMMMGPOBSA-N
MW301.14 g/mol
LogP2.59
Rot. Bonds4

About methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate

methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate (PubChem CID 94158655) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
PubChem CID94158655
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C12H13BrO4/c1-7(14)10-6-9(13)4-5-11(10)17-8(2)12(15)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyGHONBQSQUOHHTL-QMMMGPOBSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63055987
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
CID 114284684
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43088976
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate (CID 94158655) is methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate is COC(=O)[C@H](C)Oc1ccc(Br)cc1C(C)=O.
What is the InChIKey of methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate?
The InChIKey is GHONBQSQUOHHTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(14)10-6-9(13)4-5-11(10)17-8(2)12(15)16-3/h4-6,8H,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate?
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate is sourced from PubChem (CID 94158655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).