ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate

C13H13N3O4 — CID 122249076

IUPACethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(Oc2ncccc2C#N)C1
InChIInChI=1S/C13H13N3O4/c1-2-19-13(18)12(17)16-7-10(8-16)20-11-9(6-14)4-3-5-15-11/h3-5,10H,2,7-8H2,1H3
InChIKeyFCQWZEQSMKJOOY-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.11
Rot. Bonds3

About ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate

ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate (PubChem CID 122249076) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
PubChem CID122249076
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(Oc2ncccc2C#N)C1
InChIInChI=1S/C13H13N3O4/c1-2-19-13(18)12(17)16-7-10(8-16)20-11-9(6-14)4-3-5-15-11/h3-5,10H,2,7-8H2,1H3
InChIKeyFCQWZEQSMKJOOY-UHFFFAOYSA-N
XLogP0.11
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3-cyano-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 122249189
2-[1-(3,4-diethoxybenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249102
2-[1-(2-methylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249084
2-[1-(2-phenylbutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249169
2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249080
3-[(3-cyano-2-pyridinyl)oxy]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 122249279
2-[1-(4-tert-butylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249089
2-[1-[2-(4-propan-2-ylphenoxy)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249155
2-(1-propylsulfonylazetidin-3-yl)oxypyridine-3-carbonitrile
CID 122249321
ethyl 2-[3-[(5-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
CID 122248678
2-(1-methylsulfonylazetidin-3-yl)oxypyridine-3-carbonitrile
CID 122249319
N-[2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122249265

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate (CID 122249076) is ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CC(Oc2ncccc2C#N)C1.
What is the InChIKey of ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate?
The InChIKey is FCQWZEQSMKJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-19-13(18)12(17)16-7-10(8-16)20-11-9(6-14)4-3-5-15-11/h3-5,10H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate?
ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate has a molecular weight of 275.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 122249076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).