2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid

C11H12BrNO4 — CID 116819598

IUPAC2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-11(2,9(14)15)13-10(16)17-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,16)(H,14,15)
InChIKeyAGVTUAXYYGWZBI-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.40
Rot. Bonds3

About 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid

2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid (PubChem CID 116819598) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
PubChem CID116819598
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-11(2,9(14)15)13-10(16)17-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,16)(H,14,15)
InChIKeyAGVTUAXYYGWZBI-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenoxy)carbonylamino]acetic acid
CID 82306718
(4-bromophenyl) N-(sulfonylmethyl)carbamate
CID 87609424
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
2,2,3-trimethyl-3-(phenoxycarbonylamino)butanoic acid
CID 65266350
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
(4-bromophenyl) N-ethynylcarbamate
CID 118588818
2-(phenoxycarbonylamino)-2-phenylpropanoic acid
CID 62489572
(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672331
2-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 79793085
(4-bromophenyl) N-oxamoylcarbamate
CID 171934087

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid (CID 116819598) is 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid is CC(C)(NC(=O)Oc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid?
The InChIKey is AGVTUAXYYGWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-11(2,9(14)15)13-10(16)17-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid?
2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid has a molecular weight of 302.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 116819598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).