[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate

C17H17BrO3 — CID 10066387

IUPAC[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)O[C@@H](C)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H17BrO3/c1-12(14-10-6-7-11-15(14)18)21-17(19)16(20-2)13-8-4-3-5-9-13/h3-12,16H,1-2H3/t12-,16-/m0/s1
InChIKeyLJVNEQJUVADEOK-LRDDRELGSA-N
MW349.22 g/mol
LogP4.44
Rot. Bonds5

About [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate

[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 10066387) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
PubChem CID10066387
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
SMILESCO[C@H](C(=O)O[C@@H](C)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H17BrO3/c1-12(14-10-6-7-11-15(14)18)21-17(19)16(20-2)13-8-4-3-5-9-13/h3-12,16H,1-2H3/t12-,16-/m0/s1
InChIKeyLJVNEQJUVADEOK-LRDDRELGSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
1-[4-(difluoromethoxy)phenyl]ethyl 2-methoxy-2-phenylacetate
CID 60589371
1-(2-bromophenyl)ethyl propanoate
CID 174661782
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 97191713
[(1R,2R)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 11295622
[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 11191919
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
[(1R)-1-(2-fluorophenyl)-2-sulfamoylethyl] 2-methoxy-2-phenylacetate
CID 71060519
CID 59883683
CID 59883683
O-[1-(2-bromophenyl)ethyl]hydroxylamine
CID 117104899
[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate
CID 11652238

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate (CID 10066387) is [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate is CO[C@H](C(=O)O[C@@H](C)c1ccccc1Br)c1ccccc1.
What is the InChIKey of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is LJVNEQJUVADEOK-LRDDRELGSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-12(14-10-6-7-11-15(14)18)21-17(19)16(20-2)13-8-4-3-5-9-13/h3-12,16H,1-2H3/t12-,16-/m0/s1.
What are the key properties of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate?
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 349.22 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 10066387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).