[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate

C14H18BrNO4 — CID 175156167

IUPAC[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1c(Br)cccc1C(=O)NOC(=O)COC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-9-10(6-5-7-11(9)15)13(18)16-20-12(17)8-19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyPOYORXFDRSWAQX-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.76
Rot. Bonds3

About [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate

[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 175156167) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID175156167
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1c(Br)cccc1C(=O)NOC(=O)COC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-9-10(6-5-7-11(9)15)13(18)16-20-12(17)8-19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyPOYORXFDRSWAQX-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-methyl-N-propan-2-yloxybenzamide
CID 131020955
3-bromo-2-methyl-N-(2-methylpropoxy)benzamide
CID 115409669
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
CID 115659974
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
N-(2-amino-2-ethylbutyl)-3-bromo-2-methylbenzamide
CID 81483938
N-(1-amino-2,3-dimethylbutan-2-yl)-3-bromo-2-methylbenzamide;hydrochloride
CID 119607831
lithium;2-[(3-bromo-2-methylbenzoyl)amino]acetic acid;methyl 2-[(3-bromo-2-methylbenzoyl)amino]acetate;hydroxide
CID 158853348
N-(1-amino-2,4-dimethylpentan-2-yl)-3-bromo-2-methylbenzamide
CID 81485460
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate (CID 175156167) is [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate is Cc1c(Br)cccc1C(=O)NOC(=O)COC(C)(C)C.
What is the InChIKey of [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is POYORXFDRSWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9-10(6-5-7-11(9)15)13(18)16-20-12(17)8-19-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate?
[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 344.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 175156167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).