tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate

C14H20N2O3 — CID 129497400

IUPACtert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(17)9-11-6-4-10(5-7-11)8-12(15)16-18/h4-7,18H,8-9H2,1-3H3,(H2,15,16)
InChIKeyAAHKSDQFJPSCHF-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate

tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate (PubChem CID 129497400) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
PubChem CID129497400
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nametert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(17)9-11-6-4-10(5-7-11)8-12(15)16-18/h4-7,18H,8-9H2,1-3H3,(H2,15,16)
InChIKeyAAHKSDQFJPSCHF-UHFFFAOYSA-N
XLogP1.86
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
CID 118560566
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate
CID 175154963
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
CID 57366789
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
CID 10756299
tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
CID 160654875
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate (CID 129497400) is tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(CC(N)=NO)cc1.
What is the InChIKey of tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate?
The InChIKey is AAHKSDQFJPSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)19-13(17)9-11-6-4-10(5-7-11)8-12(15)16-18/h4-7,18H,8-9H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate?
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate has a molecular weight of 264.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate is sourced from PubChem (CID 129497400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).