methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate

C18H15N3O4 — CID 122252236

IUPACmethyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1
InChIInChI=1S/C18H15N3O4/c1-24-18(23)14-4-2-13(3-5-14)17(22)21-10-15(11-21)25-16-8-12(9-19)6-7-20-16/h2-8,15H,10-11H2,1H3
InChIKeyQZVGDDFSKWNPRK-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate

methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate (PubChem CID 122252236) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
PubChem CID122252236
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1
InChIInChI=1S/C18H15N3O4/c1-24-18(23)14-4-2-13(3-5-14)17(22)21-10-15(11-21)25-16-8-12(9-19)6-7-20-16/h2-8,15H,10-11H2,1H3
InChIKeyQZVGDDFSKWNPRK-UHFFFAOYSA-N
XLogP1.64
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-bromobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252310
2-[1-(4-ethoxybenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252291
2-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252256
2-[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252429
2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252515
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252323
2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252219
2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252326
2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 122516236
2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252525
2-[1-(2,4-difluorobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252403
3-[(4-cyano-2-pyridinyl)oxy]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 122252547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate (CID 122252236) is methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1.
What is the InChIKey of methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate?
The InChIKey is QZVGDDFSKWNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-18(23)14-4-2-13(3-5-14)17(22)21-10-15(11-21)25-16-8-12(9-19)6-7-20-16/h2-8,15H,10-11H2,1H3.
What are the key properties of methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate?
methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate has a molecular weight of 337.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate is sourced from PubChem (CID 122252236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).