methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate

C13H13ClF3N3O2 — CID 163211860

IUPACmethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C13H13ClF3N3O2/c1-22-10(21)7-3-12(4-7)5-20(6-12)9-2-8(13(15,16)17)18-11(14)19-9/h2,7H,3-6H2,1H3
InChIKeyMZORAAHVQMPXRT-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate

methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate (PubChem CID 163211860) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
PubChem CID163211860
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Namemethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C13H13ClF3N3O2/c1-22-10(21)7-3-12(4-7)5-20(6-12)9-2-8(13(15,16)17)18-11(14)19-9/h2,7H,3-6H2,1H3
InChIKeyMZORAAHVQMPXRT-UHFFFAOYSA-N
XLogP2.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate (CID 163211860) is methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(Cl)n1)C2.
What is the InChIKey of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The InChIKey is MZORAAHVQMPXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-22-10(21)7-3-12(4-7)5-20(6-12)9-2-8(13(15,16)17)18-11(14)19-9/h2,7H,3-6H2,1H3.
What are the key properties of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate has a molecular weight of 335.71 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 163211860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).