ethyl (3S)-3-(4-bromophenyl)butanoate

C12H15BrO2 — CID 90210718

IUPACethyl (3S)-3-(4-bromophenyl)butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyTUBWKXUHZGWKFF-VIFPVBQESA-N
MW271.15 g/mol
LogP3.51
Rot. Bonds4

About ethyl (3S)-3-(4-bromophenyl)butanoate

ethyl (3S)-3-(4-bromophenyl)butanoate (PubChem CID 90210718) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl (3S)-3-(4-bromophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-bromophenyl)butanoate
PubChem CID90210718
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl (3S)-3-(4-bromophenyl)butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyTUBWKXUHZGWKFF-VIFPVBQESA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[(2R)-2-amino-2-(4-bromophenyl)ethoxy]acetate
CID 153439532
ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
CID 87773070
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
ethyl 3-(2-bromophenyl)butanoate
CID 21217383

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-bromophenyl)butanoate?
The IUPAC name of ethyl (3S)-3-(4-bromophenyl)butanoate (CID 90210718) is ethyl (3S)-3-(4-bromophenyl)butanoate.
What is the SMILES notation for ethyl (3S)-3-(4-bromophenyl)butanoate?
The canonical SMILES for ethyl (3S)-3-(4-bromophenyl)butanoate is CCOC(=O)C[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of ethyl (3S)-3-(4-bromophenyl)butanoate?
The InChIKey is TUBWKXUHZGWKFF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)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 (3S)-3-(4-bromophenyl)butanoate?
ethyl (3S)-3-(4-bromophenyl)butanoate has a molecular weight of 271.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-bromophenyl)butanoate is sourced from PubChem (CID 90210718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).