2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid

C13H21NO4 — CID 175981292

IUPAC2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
SMILESCC(OCC12CCC(CC1)OC2)C1CN1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(11-6-14(11)12(15)16)17-7-13-4-2-10(3-5-13)18-8-13/h9-11H,2-8H2,1H3,(H,15,16)
InChIKeyKLMLWNKIVJIZKX-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.71
Rot. Bonds4

About 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid

2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid (PubChem CID 175981292) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
PubChem CID175981292
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
SMILESCC(OCC12CCC(CC1)OC2)C1CN1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(11-6-14(11)12(15)16)17-7-13-4-2-10(3-5-13)18-8-13/h9-11H,2-8H2,1H3,(H,15,16)
InChIKeyKLMLWNKIVJIZKX-UHFFFAOYSA-N
XLogP1.71
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid?
The IUPAC name of 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid (CID 175981292) is 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid?
The canonical SMILES for 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid is CC(OCC12CCC(CC1)OC2)C1CN1C(=O)O.
What is the InChIKey of 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid?
The InChIKey is KLMLWNKIVJIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(11-6-14(11)12(15)16)17-7-13-4-2-10(3-5-13)18-8-13/h9-11H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid?
2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid is sourced from PubChem (CID 175981292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).