methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate

C13H13FN2O2 — CID 166458698

IUPACmethyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate
SMILESCOC(=O)C1CC2(C=C(c3cnc(F)nc3)C2)C1
InChIInChI=1S/C13H13FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h2,6-7,9H,3-5H2,1H3
InChIKeyVSSJRTJTZFKIPL-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate

methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate (PubChem CID 166458698) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate
PubChem CID166458698
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate
SMILESCOC(=O)C1CC2(C=C(c3cnc(F)nc3)C2)C1
InChIInChI=1S/C13H13FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h2,6-7,9H,3-5H2,1H3
InChIKeyVSSJRTJTZFKIPL-UHFFFAOYSA-N
XLogP1.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate?
The IUPAC name of methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate (CID 166458698) is methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate.
What is the SMILES notation for methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate?
The canonical SMILES for methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate is COC(=O)C1CC2(C=C(c3cnc(F)nc3)C2)C1.
What is the InChIKey of methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate?
The InChIKey is VSSJRTJTZFKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h2,6-7,9H,3-5H2,1H3.
What are the key properties of methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate?
methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoropyrimidin-5-yl)spiro[3.3]hept-2-ene-6-carboxylate is sourced from PubChem (CID 166458698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).