methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate

C12H16FN3O2 — CID 135383157

IUPACmethyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,10(17)18-3)8-6-16(7-8)11-14-4-9(13)5-15-11/h4-5,8H,6-7H2,1-3H3
InChIKeyDFCISQUFWDUMDE-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate

methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate (PubChem CID 135383157) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate
PubChem CID135383157
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Namemethyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,10(17)18-3)8-6-16(7-8)11-14-4-9(13)5-15-11/h4-5,8H,6-7H2,1-3H3
InChIKeyDFCISQUFWDUMDE-UHFFFAOYSA-N
XLogP1.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate (CID 135383157) is methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1CN(c2ncc(F)cn2)C1.
What is the InChIKey of methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate?
The InChIKey is DFCISQUFWDUMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2,10(17)18-3)8-6-16(7-8)11-14-4-9(13)5-15-11/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate?
methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate has a molecular weight of 253.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 135383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).