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

C13H15FN2O2 — CID 166458226

IUPACmethyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1cnc(F)nc1)C2
InChIInChI=1S/C13H15FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h6-9H,2-5H2,1H3
InChIKeyZLRZFPGATOHUEE-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.06
Rot. Bonds2

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

methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate (PubChem CID 166458226) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate
PubChem CID166458226
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namemethyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1cnc(F)nc1)C2
InChIInChI=1S/C13H15FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h6-9H,2-5H2,1H3
InChIKeyZLRZFPGATOHUEE-UHFFFAOYSA-N
XLogP2.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate (CID 166458226) is methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(C1)CC(c1cnc(F)nc1)C2.
What is the InChIKey of methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate?
The InChIKey is ZLRZFPGATOHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-18-11(17)9-4-13(5-9)2-8(3-13)10-6-15-12(14)16-7-10/h6-9H,2-5H2,1H3.
What are the key properties of methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate?
methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-fluoropyrimidin-5-yl)spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166458226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).