methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate

C17H16BrNO4 — CID 26548599

IUPACmethyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO4/c1-11(16(20)19-14-7-4-6-13(18)10-14)23-15-8-3-5-12(9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyXBWDKPCWRATOGU-NSHDSACASA-N
MW378.22 g/mol
LogP3.64
Rot. Bonds5

About methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate

methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 26548599) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID26548599
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO4/c1-11(16(20)19-14-7-4-6-13(18)10-14)23-15-8-3-5-12(9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyXBWDKPCWRATOGU-NSHDSACASA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
(2R)-N-(3-bromophenyl)-2-(3-chlorophenoxy)propanamide
CID 7923289
N-(3-bromophenyl)-2-(3-fluorophenoxy)propanamide
CID 47119298
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
(2R)-N-(3-bromophenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 1225320
methyl 3-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267144
methyl 3-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 1177997
(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 9172441
(2S)-2-(3-bromophenoxy)-N-(3-chlorophenyl)propanamide
CID 7818276
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate (CID 26548599) is methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is XBWDKPCWRATOGU-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11(16(20)19-14-7-4-6-13(18)10-14)23-15-8-3-5-12(9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate?
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 378.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 26548599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).