methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate

C15H12ClF2N3O3 — CID 159758487

IUPACmethyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1CC(Oc2cc(F)c(F)c(Cl)c2)C1
InChIInChI=1S/C15H12ClF2N3O3/c1-23-15(22)13-14(20-3-2-19-13)21-6-9(7-21)24-8-4-10(16)12(18)11(17)5-8/h2-5,9H,6-7H2,1H3
InChIKeyNEONBBNPSWATEP-UHFFFAOYSA-N
MW355.73 g/mol
LogP2.46
Rot. Bonds4

About methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate

methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate (PubChem CID 159758487) has the molecular formula C15H12ClF2N3O3 and a molecular weight of 355.73 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
PubChem CID159758487
Molecular FormulaC15H12ClF2N3O3
Molecular Weight355.73 g/mol
Exact Mass355.05
IUPAC Namemethyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N1CC(Oc2cc(F)c(F)c(Cl)c2)C1
InChIInChI=1S/C15H12ClF2N3O3/c1-23-15(22)13-14(20-3-2-19-13)21-6-9(7-21)24-8-4-10(16)12(18)11(17)5-8/h2-5,9H,6-7H2,1H3
InChIKeyNEONBBNPSWATEP-UHFFFAOYSA-N
XLogP2.46
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate (CID 159758487) is methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nccnc1N1CC(Oc2cc(F)c(F)c(Cl)c2)C1.
What is the InChIKey of methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is NEONBBNPSWATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O3/c1-23-15(22)13-14(20-3-2-19-13)21-6-9(7-21)24-8-4-10(16)12(18)11(17)5-8/h2-5,9H,6-7H2,1H3.
What are the key properties of methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate?
methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 355.73 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 159758487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).