ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate

C14H20ClNO4 — CID 15569837

IUPACethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO4/c1-2-19-14(18)7-8-16-9-12(17)10-20-13-5-3-11(15)4-6-13/h3-6,12,16-17H,2,7-10H2,1H3
InChIKeyMEBACOPGEHPJIH-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.62
Rot. Bonds9

About ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate

ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate (PubChem CID 15569837) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
PubChem CID15569837
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Nameethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO4/c1-2-19-14(18)7-8-16-9-12(17)10-20-13-5-3-11(15)4-6-13/h3-6,12,16-17H,2,7-10H2,1H3
InChIKeyMEBACOPGEHPJIH-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate (CID 15569837) is ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate is CCOC(=O)CCNCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The InChIKey is MEBACOPGEHPJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-2-19-14(18)7-8-16-9-12(17)10-20-13-5-3-11(15)4-6-13/h3-6,12,16-17H,2,7-10H2,1H3.
What are the key properties of ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate has a molecular weight of 301.77 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate is sourced from PubChem (CID 15569837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).