[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate

C18H18BrNO4 — CID 9416481

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)COc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-20(2)18(22)17(13-7-4-3-5-8-13)24-16(21)12-23-15-10-6-9-14(19)11-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyFZYIZOKTCHYVHO-KRWDZBQOSA-N
MW392.25 g/mol
LogP3.20
Rot. Bonds6

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate (PubChem CID 9416481) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate
PubChem CID9416481
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)COc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-20(2)18(22)17(13-7-4-3-5-8-13)24-16(21)12-23-15-10-6-9-14(19)11-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyFZYIZOKTCHYVHO-KRWDZBQOSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(3-bromophenoxy)acetate
CID 16595671
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(4-benzoylphenoxy)acetate
CID 7701818
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
2-(3-bromophenoxy)-N,N-dimethylpropanamide
CID 43085551
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7703284
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(4-phenylphenyl)acetate
CID 7698022
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylphenoxy)acetate
CID 7853562

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate (CID 9416481) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate is CN(C)C(=O)[C@@H](OC(=O)COc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is FZYIZOKTCHYVHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-20(2)18(22)17(13-7-4-3-5-8-13)24-16(21)12-23-15-10-6-9-14(19)11-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 392.25 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 9416481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).