[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C19H20BrNO4 — CID 8998660

IUPAC[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C19H20BrNO4/c1-12-7-8-17(16(20)9-12)21-18(22)13(2)25-19(23)15-6-4-5-14(10-15)11-24-3/h4-10,13H,11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyNVWLFTGLWQZNEJ-CYBMUJFWSA-N
MW406.28 g/mol
LogP4.09
Rot. Bonds6

About [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 8998660) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID8998660
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C19H20BrNO4/c1-12-7-8-17(16(20)9-12)21-18(22)13(2)25-19(23)15-6-4-5-14(10-15)11-24-3/h4-10,13H,11H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyNVWLFTGLWQZNEJ-CYBMUJFWSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197163
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 8998660) is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The InChIKey is NVWLFTGLWQZNEJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12-7-8-17(16(20)9-12)21-18(22)13(2)25-19(23)15-6-4-5-14(10-15)11-24-3/h4-10,13H,11H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 406.28 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 8998660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).