(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate

C13H17NO4 — CID 61314877

IUPAC(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
SMILESCCOC(=O)COC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C13H17NO4/c1-2-17-13(16)9-18-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyGAXCOWDXWCHDNV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds6

About (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate

(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate (PubChem CID 61314877) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
PubChem CID61314877
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
SMILESCCOC(=O)COC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C13H17NO4/c1-2-17-13(16)9-18-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyGAXCOWDXWCHDNV-UHFFFAOYSA-N
XLogP1.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
[3-(dimethylamino)-3-oxopropyl] 3-(4-aminophenyl)propanoate
CID 61316212
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
CID 67296509
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
CID 64663009
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
CID 61316404

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate (CID 61314877) is (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate is CCOC(=O)COC(=O)CCc1ccc(N)cc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate?
The InChIKey is GAXCOWDXWCHDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-17-13(16)9-18-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9,14H2,1H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate?
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate is sourced from PubChem (CID 61314877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).