2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid

C13H25N3O4 — CID 79463655

IUPAC2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid
SMILESCCN(CC)C1CCN(C(=O)NCCOCC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-3-15(4-2)11-5-7-16(9-11)13(19)14-6-8-20-10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyJIJNONIOEJYCNL-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.21
Rot. Bonds8

About 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid

2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid (PubChem CID 79463655) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid
PubChem CID79463655
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid
SMILESCCN(CC)C1CCN(C(=O)NCCOCC(=O)O)C1
InChIInChI=1S/C13H25N3O4/c1-3-15(4-2)11-5-7-16(9-11)13(19)14-6-8-20-10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyJIJNONIOEJYCNL-UHFFFAOYSA-N
XLogP0.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid (CID 79463655) is 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid is CCN(CC)C1CCN(C(=O)NCCOCC(=O)O)C1.
What is the InChIKey of 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid?
The InChIKey is JIJNONIOEJYCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-15(4-2)11-5-7-16(9-11)13(19)14-6-8-20-10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid?
2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 79463655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).