2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate

C14H18NO6- — CID 86750899

IUPAC2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(N)ccc1OCC(=O)[O-]
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(18)8-20-11-6-9(15)4-5-10(11)19-7-12(16)17/h4-6H,7-8,15H2,1-3H3,(H,16,17)/p-1
InChIKeyDYDPFVKMIZCLMU-UHFFFAOYSA-M
MW296.30 g/mol
LogP0.12
Rot. Bonds6

About 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate

2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (PubChem CID 86750899) has the molecular formula C14H18NO6- and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
PubChem CID86750899
Molecular FormulaC14H18NO6-
Molecular Weight296.30 g/mol
Exact Mass296.11
IUPAC Name2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(N)ccc1OCC(=O)[O-]
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(18)8-20-11-6-9(15)4-5-10(11)19-7-12(16)17/h4-6H,7-8,15H2,1-3H3,(H,16,17)/p-1
InChIKeyDYDPFVKMIZCLMU-UHFFFAOYSA-M
XLogP0.12
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
CID 160506595
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?
The IUPAC name of 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate (CID 86750899) is 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate.
What is the SMILES notation for 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?
The canonical SMILES for 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate is CC(C)(C)OC(=O)COc1cc(N)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?
The InChIKey is DYDPFVKMIZCLMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO6/c1-14(2,3)21-13(18)8-20-11-6-9(15)4-5-10(11)19-7-12(16)17/h4-6H,7-8,15H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate?
2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate has a molecular weight of 296.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate is sourced from PubChem (CID 86750899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).