methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate

C11H13BrO3 — CID 86674593

IUPACmethyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cccc(CBr)c1
InChIInChI=1S/C11H13BrO3/c1-8(11(13)14-2)15-10-5-3-4-9(6-10)7-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyKIOGYLCYWQWXQX-QMMMGPOBSA-N
MW273.13 g/mol
LogP2.52
Rot. Bonds4

About methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate

methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate (PubChem CID 86674593) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
PubChem CID86674593
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cccc(CBr)c1
InChIInChI=1S/C11H13BrO3/c1-8(11(13)14-2)15-10-5-3-4-9(6-10)7-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyKIOGYLCYWQWXQX-QMMMGPOBSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(2-bromoethyl)phenoxy]propanoate
CID 89264130
methyl (2R)-2-[3-(nitrosomethyl)phenoxy]propanoate
CID 89196821
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
methyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 54959179
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
1-(bromomethyl)-3-(1-chloropropoxy)benzene
CID 68763353
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate (CID 86674593) is methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate is COC(=O)[C@H](C)Oc1cccc(CBr)c1.
What is the InChIKey of methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate?
The InChIKey is KIOGYLCYWQWXQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8(11(13)14-2)15-10-5-3-4-9(6-10)7-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate?
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate has a molecular weight of 273.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate is sourced from PubChem (CID 86674593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).