ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate

C14H23NO4 — CID 114247494

IUPACethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate
SMILESCCOC(=O)COCCN1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO4/c1-2-19-12(16)8-18-4-3-15-7-10-5-9-6-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3
InChIKeyBSBCAPLFTGYRNL-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.27
Rot. Bonds6

About ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate

ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate (PubChem CID 114247494) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate
PubChem CID114247494
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate
SMILESCCOC(=O)COCCN1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO4/c1-2-19-12(16)8-18-4-3-15-7-10-5-9-6-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3
InChIKeyBSBCAPLFTGYRNL-UHFFFAOYSA-N
XLogP0.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate (CID 114247494) is ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate is CCOC(=O)COCCN1CC2CC3CC2C1C3O.
What is the InChIKey of ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate?
The InChIKey is BSBCAPLFTGYRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-19-12(16)8-18-4-3-15-7-10-5-9-6-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3.
What are the key properties of ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate?
ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate has a molecular weight of 269.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate is sourced from PubChem (CID 114247494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).