ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate

C14H19NO4 — CID 82201633

IUPACethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C14H19NO4/c1-4-18-14(17)8-12(16)10-5-6-13(11(15)7-10)19-9(2)3/h5-7,9H,4,8,15H2,1-3H3
InChIKeyGVZOJAMQXCBWSS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.19
Rot. Bonds6

About ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate

ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate (PubChem CID 82201633) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
PubChem CID82201633
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C14H19NO4/c1-4-18-14(17)8-12(16)10-5-6-13(11(15)7-10)19-9(2)3/h5-7,9H,4,8,15H2,1-3H3
InChIKeyGVZOJAMQXCBWSS-UHFFFAOYSA-N
XLogP2.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
CID 82152486
1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
CID 82064965
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
ethyl 2-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
CID 83002497
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate (CID 82201633) is ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(OC(C)C)c(N)c1.
What is the InChIKey of ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The InChIKey is GVZOJAMQXCBWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-18-14(17)8-12(16)10-5-6-13(11(15)7-10)19-9(2)3/h5-7,9H,4,8,15H2,1-3H3.
What are the key properties of ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate?
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate has a molecular weight of 265.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 82201633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).