3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid

C15H22N2O4 — CID 107324984

IUPAC3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O4/c1-2-20-12-3-5-13(6-4-12)21-10-9-17-8-7-15(16,11-17)14(18)19/h3-6H,2,7-11,16H2,1H3,(H,18,19)
InChIKeyFTQAYGMVYAVRJJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.95
Rot. Bonds7

About 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324984) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324984
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O4/c1-2-20-12-3-5-13(6-4-12)21-10-9-17-8-7-15(16,11-17)14(18)19/h3-6H,2,7-11,16H2,1H3,(H,18,19)
InChIKeyFTQAYGMVYAVRJJ-UHFFFAOYSA-N
XLogP0.95
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 107324984) is 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1.
What is the InChIKey of 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FTQAYGMVYAVRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-20-12-3-5-13(6-4-12)21-10-9-17-8-7-15(16,11-17)14(18)19/h3-6H,2,7-11,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).