ethyl (2S)-2-(3-bromophenoxy)butanoate

C12H15BrO3 — CID 40628551

IUPACethyl (2S)-2-(3-bromophenoxy)butanoate
SMILESCCOC(=O)[C@H](CC)Oc1cccc(Br)c1
InChIInChI=1S/C12H15BrO3/c1-3-11(12(14)15-4-2)16-10-7-5-6-9(13)8-10/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyUNEMWIUKKBPHEB-NSHDSACASA-N
MW287.15 g/mol
LogP3.17
Rot. Bonds5

About ethyl (2S)-2-(3-bromophenoxy)butanoate

ethyl (2S)-2-(3-bromophenoxy)butanoate (PubChem CID 40628551) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl (2S)-2-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-bromophenoxy)butanoate
PubChem CID40628551
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl (2S)-2-(3-bromophenoxy)butanoate
SMILESCCOC(=O)[C@H](CC)Oc1cccc(Br)c1
InChIInChI=1S/C12H15BrO3/c1-3-11(12(14)15-4-2)16-10-7-5-6-9(13)8-10/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyUNEMWIUKKBPHEB-NSHDSACASA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
2-(3-bromophenoxy)-N'-hydroxybutanimidamide
CID 76915609
ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
CID 78996836
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 64669104
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
(2R)-2-(3-bromophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 40810164
N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 46763093

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-bromophenoxy)butanoate?
The IUPAC name of ethyl (2S)-2-(3-bromophenoxy)butanoate (CID 40628551) is ethyl (2S)-2-(3-bromophenoxy)butanoate.
What is the SMILES notation for ethyl (2S)-2-(3-bromophenoxy)butanoate?
The canonical SMILES for ethyl (2S)-2-(3-bromophenoxy)butanoate is CCOC(=O)[C@H](CC)Oc1cccc(Br)c1.
What is the InChIKey of ethyl (2S)-2-(3-bromophenoxy)butanoate?
The InChIKey is UNEMWIUKKBPHEB-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-11(12(14)15-4-2)16-10-7-5-6-9(13)8-10/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-bromophenoxy)butanoate?
ethyl (2S)-2-(3-bromophenoxy)butanoate has a molecular weight of 287.15 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-bromophenoxy)butanoate is sourced from PubChem (CID 40628551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).