1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one

C13H18ClN3O2 — CID 171998971

IUPAC1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC(COc2cncc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2/c1-3-9(2)13(18)17-6-10(7-17)8-19-12-5-15-4-11(14)16-12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyLDQAQUCFPNCECQ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.01
Rot. Bonds5

About 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one

1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one (PubChem CID 171998971) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one
PubChem CID171998971
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC(COc2cncc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2/c1-3-9(2)13(18)17-6-10(7-17)8-19-12-5-15-4-11(14)16-12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyLDQAQUCFPNCECQ-UHFFFAOYSA-N
XLogP2.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one (CID 171998971) is 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CC(COc2cncc(Cl)n2)C1.
What is the InChIKey of 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one?
The InChIKey is LDQAQUCFPNCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-9(2)13(18)17-6-10(7-17)8-19-12-5-15-4-11(14)16-12/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one?
1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one has a molecular weight of 283.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 171998971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).