benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate

C22H21N3O4 — CID 58547940

IUPACbenzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCOc1cnccc1-c1cccnc1OC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H21N3O4/c1-27-20-12-23-11-9-18(20)19-8-5-10-24-21(19)29-17-13-25(14-17)22(26)28-15-16-6-3-2-4-7-16/h2-12,17H,13-15H2,1H3
InChIKeyYOQNZWCYFRRPFD-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.55
Rot. Bonds6

About benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate

benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 58547940) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID58547940
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namebenzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCOc1cnccc1-c1cccnc1OC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H21N3O4/c1-27-20-12-23-11-9-18(20)19-8-5-10-24-21(19)29-17-13-25(14-17)22(26)28-15-16-6-3-2-4-7-16/h2-12,17H,13-15H2,1H3
InChIKeyYOQNZWCYFRRPFD-UHFFFAOYSA-N
XLogP3.55
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate (CID 58547940) is benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate is COc1cnccc1-c1cccnc1OC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is YOQNZWCYFRRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-20-12-23-11-9-18(20)19-8-5-10-24-21(19)29-17-13-25(14-17)22(26)28-15-16-6-3-2-4-7-16/h2-12,17H,13-15H2,1H3.
What are the key properties of benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 58547940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).