3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid

C18H18N2O5 — CID 68595475

IUPAC3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(Oc2ncccc2C2CN(C(=O)O)C2)cc1
InChIInChI=1S/C18H18N2O5/c1-2-24-17(21)12-5-7-14(8-6-12)25-16-15(4-3-9-19-16)13-10-20(11-13)18(22)23/h3-9,13H,2,10-11H2,1H3,(H,22,23)
InChIKeyMPEADIBMGHQWSQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.13
Rot. Bonds5

About 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid

3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid (PubChem CID 68595475) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid
PubChem CID68595475
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(Oc2ncccc2C2CN(C(=O)O)C2)cc1
InChIInChI=1S/C18H18N2O5/c1-2-24-17(21)12-5-7-14(8-6-12)25-16-15(4-3-9-19-16)13-10-20(11-13)18(22)23/h3-9,13H,2,10-11H2,1H3,(H,22,23)
InChIKeyMPEADIBMGHQWSQ-UHFFFAOYSA-N
XLogP3.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
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ethyl 4-[[3-(4-ethyl-3-pyridinyl)-2-pyridinyl]oxy]benzoate
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ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 54167175
4-[2-(2-ethoxy-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylic acid
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ethyl 4-[(2-carbamoyl-4-pyridinyl)oxy]benzoate
CID 65019269
ethyl 4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxybenzoate
CID 141300401
1-[3-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59373992
1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 89459508
ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
1-[(3R)-3-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 68605889
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid (CID 68595475) is 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid is CCOC(=O)c1ccc(Oc2ncccc2C2CN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid?
The InChIKey is MPEADIBMGHQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-24-17(21)12-5-7-14(8-6-12)25-16-15(4-3-9-19-16)13-10-20(11-13)18(22)23/h3-9,13H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid?
3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 68595475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).