[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate

C18H17BrFNO4 — CID 8525751

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1Br)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H17BrFNO4/c1-12(18(23)21(2)14-6-4-3-5-7-14)25-17(22)11-24-16-9-8-13(20)10-15(16)19/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyPVRWAJNMYHJLDZ-LBPRGKRZSA-N
MW410.24 g/mol
LogP3.56
Rot. Bonds6

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525751) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525751
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1Br)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H17BrFNO4/c1-12(18(23)21(2)14-6-4-3-5-7-14)25-17(22)11-24-16-9-8-13(20)10-15(16)19/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyPVRWAJNMYHJLDZ-LBPRGKRZSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-methyl-N-phenylpropanamide
CID 112786458
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525763
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839766
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 7883744
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46622130
ethyl 2-(N-[2-[2-(2-bromo-4-fluorophenoxy)acetyl]oxyacetyl]anilino)acetate
CID 30033896
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326463
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8737791
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8737806
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525769
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525751) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(F)cc1Br)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is PVRWAJNMYHJLDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-12(18(23)21(2)14-6-4-3-5-7-14)25-17(22)11-24-16-9-8-13(20)10-15(16)19/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 410.24 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).