2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid

C13H14FNO5 — CID 117455185

IUPAC2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyWFDOJLXNHLOKSY-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.44
Rot. Bonds3

About 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid

2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (PubChem CID 117455185) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
PubChem CID117455185
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyWFDOJLXNHLOKSY-UHFFFAOYSA-N
XLogP2.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (CID 117455185) is 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1F.
What is the InChIKey of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The InChIKey is WFDOJLXNHLOKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid has a molecular weight of 283.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).