2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid

C13H21NO3 — CID 112747564

IUPAC2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid
SMILESCCCC(OC1C2CC3CNC1C3C2)C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-3-10(13(15)16)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-12,14H,2-6H2,1H3,(H,15,16)
InChIKeyONEGOCPDSRRQTQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.25
Rot. Bonds5

About 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid

2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid (PubChem CID 112747564) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid
PubChem CID112747564
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid
SMILESCCCC(OC1C2CC3CNC1C3C2)C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-3-10(13(15)16)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-12,14H,2-6H2,1H3,(H,15,16)
InChIKeyONEGOCPDSRRQTQ-UHFFFAOYSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid?
The IUPAC name of 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid (CID 112747564) is 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid.
What is the SMILES notation for 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid?
The canonical SMILES for 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid is CCCC(OC1C2CC3CNC1C3C2)C(=O)O.
What is the InChIKey of 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid?
The InChIKey is ONEGOCPDSRRQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-10(13(15)16)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-12,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid?
2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)pentanoic acid is sourced from PubChem (CID 112747564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).