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

C18H16BrNO4 — CID 2623845

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C18H16BrNO4/c1-11(21)13-6-5-7-14(10-13)20-17(22)12(2)24-18(23)15-8-3-4-9-16(15)19/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyVCEUWICWSJMLIC-GFCCVEGCSA-N
MW390.23 g/mol
LogP3.84
Rot. Bonds5

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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 2623845) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID2623845
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C18H16BrNO4/c1-11(21)13-6-5-7-14(10-13)20-17(22)12(2)24-18(23)15-8-3-4-9-16(15)19/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyVCEUWICWSJMLIC-GFCCVEGCSA-N
XLogP3.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 2623845) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is VCEUWICWSJMLIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-11(21)13-6-5-7-14(10-13)20-17(22)12(2)24-18(23)15-8-3-4-9-16(15)19/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 390.23 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 2623845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).