methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate

C13H18BrNO3 — CID 79391329

IUPACmethyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-8(13(16)18-4)9(2)15-11-7-10(14)5-6-12(11)17-3/h5-9,15H,1-4H3
InChIKeyQRWPZPRCGMTMPN-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.07
Rot. Bonds5

About methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate

methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate (PubChem CID 79391329) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
PubChem CID79391329
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-8(13(16)18-4)9(2)15-11-7-10(14)5-6-12(11)17-3/h5-9,15H,1-4H3
InChIKeyQRWPZPRCGMTMPN-UHFFFAOYSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(5-bromo-2-methoxyanilino)-N-(2,2,2-trifluoroethyl)propanamide
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(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate (CID 79391329) is methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1cc(Br)ccc1OC.
What is the InChIKey of methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate?
The InChIKey is QRWPZPRCGMTMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(13(16)18-4)9(2)15-11-7-10(14)5-6-12(11)17-3/h5-9,15H,1-4H3.
What are the key properties of methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate?
methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate has a molecular weight of 316.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate is sourced from PubChem (CID 79391329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).