2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H15BrFNO4 — CID 81436663

IUPAC2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyZOBKNUZQRBZEHT-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 81436663) has the molecular formula C13H15BrFNO4 and a molecular weight of 348.17 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID81436663
Molecular FormulaC13H15BrFNO4
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyZOBKNUZQRBZEHT-UHFFFAOYSA-N
XLogP3.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 81436663) is 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is ZOBKNUZQRBZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 348.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 81436663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).