2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid

C18H22N2O6 — CID 119186738

IUPAC2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid
SMILESCCOc1cc(C(=O)N2C3CCC2CC(=O)NC3)ccc1OCC(=O)O
InChIInChI=1S/C18H22N2O6/c1-2-25-15-7-11(3-6-14(15)26-10-17(22)23)18(24)20-12-4-5-13(20)9-19-16(21)8-12/h3,6-7,12-13H,2,4-5,8-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyLWCPPJQKIZBSID-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.04
Rot. Bonds6

About 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid

2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid (PubChem CID 119186738) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid
PubChem CID119186738
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid
SMILESCCOc1cc(C(=O)N2C3CCC2CC(=O)NC3)ccc1OCC(=O)O
InChIInChI=1S/C18H22N2O6/c1-2-25-15-7-11(3-6-14(15)26-10-17(22)23)18(24)20-12-4-5-13(20)9-19-16(21)8-12/h3,6-7,12-13H,2,4-5,8-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyLWCPPJQKIZBSID-UHFFFAOYSA-N
XLogP1.04
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid (CID 119186738) is 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid is CCOc1cc(C(=O)N2C3CCC2CC(=O)NC3)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid?
The InChIKey is LWCPPJQKIZBSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-2-25-15-7-11(3-6-14(15)26-10-17(22)23)18(24)20-12-4-5-13(20)9-19-16(21)8-12/h3,6-7,12-13H,2,4-5,8-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid?
2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 119186738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).