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

C13H16FNO4 — CID 125456654

IUPAC2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-9-5-4-8(6-11(16)17)10(14)7-9/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGPSOPRXPNOLJRN-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.80
Rot. Bonds3

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

2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 125456654) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID125456654
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-9-5-4-8(6-11(16)17)10(14)7-9/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGPSOPRXPNOLJRN-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

2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 86810523
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109601
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
2-[2-fluoro-4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]phenyl]acetic acid
CID 122109874
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 125456654) is 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is GPSOPRXPNOLJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-9-5-4-8(6-11(16)17)10(14)7-9/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[2-fluoro-4-[(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-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 125456654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).