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

C14H17N3O3 — CID 107324709

IUPAC3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-9-11-1-3-12(4-2-11)20-8-7-17-6-5-14(16,10-17)13(18)19/h1-4H,5-8,10,16H2,(H,18,19)
InChIKeyDXZWKPSUCCGVGW-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.42
Rot. Bonds5

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

3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324709) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324709
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-9-11-1-3-12(4-2-11)20-8-7-17-6-5-14(16,10-17)13(18)19/h1-4H,5-8,10,16H2,(H,18,19)
InChIKeyDXZWKPSUCCGVGW-UHFFFAOYSA-N
XLogP0.42
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.42
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-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 107324709) is 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid is N#Cc1ccc(OCCN2CCC(N)(C(=O)O)C2)cc1.
What is the InChIKey of 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DXZWKPSUCCGVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-11-1-3-12(4-2-11)20-8-7-17-6-5-14(16,10-17)13(18)19/h1-4H,5-8,10,16H2,(H,18,19).
What are the key properties of 3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 0.42, 5 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-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).