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

C13H16FNO4 — CID 117426191

IUPAC2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10-6-8(7-11(16)17)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYYQYIHDCCOXJEA-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.80
Rot. Bonds3

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

2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 117426191) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID117426191
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10-6-8(7-11(16)17)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYYQYIHDCCOXJEA-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 117426191) is 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is YYQYIHDCCOXJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10-6-8(7-11(16)17)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 269.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 117426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).