ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate

C13H15NO3 — CID 58009621

IUPACethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
SMILES[C-]#[N+]c1cccc(OC(C)(C)C(=O)OCC)c1
InChIInChI=1S/C13H15NO3/c1-5-16-12(15)13(2,3)17-11-8-6-7-10(9-11)14-4/h6-9H,5H2,1-3H3
InChIKeyIVJARGPCZFBIOT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate

ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate (PubChem CID 58009621) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
PubChem CID58009621
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
SMILES[C-]#[N+]c1cccc(OC(C)(C)C(=O)OCC)c1
InChIInChI=1S/C13H15NO3/c1-5-16-12(15)13(2,3)17-11-8-6-7-10(9-11)14-4/h6-9H,5H2,1-3H3
InChIKeyIVJARGPCZFBIOT-UHFFFAOYSA-N
XLogP2.96
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-[3-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylpropanoate
CID 143092770
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
CID 143092748
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate (CID 58009621) is ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate is [C-]#[N+]c1cccc(OC(C)(C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate?
The InChIKey is IVJARGPCZFBIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-5-16-12(15)13(2,3)17-11-8-6-7-10(9-11)14-4/h6-9H,5H2,1-3H3.
What are the key properties of ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate?
ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate has a molecular weight of 233.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate is sourced from PubChem (CID 58009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).