[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate

C17H16BrNO3 — CID 7476825

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKDYJCVYZKFROKR-GFCCVEGCSA-N
MW362.22 g/mol
LogP3.94
Rot. Bonds4

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 7476825) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID7476825
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKDYJCVYZKFROKR-GFCCVEGCSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653379
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 7476825) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is KDYJCVYZKFROKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7476825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).