tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate

C13H17F2N3O2 — CID 153394038

IUPACtert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)c2ncccn2)C1
InChIInChI=1S/C13H17F2N3O2/c1-12(2,3)20-11(19)18-7-9(8-18)13(14,15)10-16-5-4-6-17-10/h4-6,9H,7-8H2,1-3H3
InChIKeyKTILJIOFWMDTIW-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate (PubChem CID 153394038) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
PubChem CID153394038
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Nametert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)c2ncccn2)C1
InChIInChI=1S/C13H17F2N3O2/c1-12(2,3)20-11(19)18-7-9(8-18)13(14,15)10-16-5-4-6-17-10/h4-6,9H,7-8H2,1-3H3
InChIKeyKTILJIOFWMDTIW-UHFFFAOYSA-N
XLogP2.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate (CID 153394038) is tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)(F)c2ncccn2)C1.
What is the InChIKey of tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The InChIKey is KTILJIOFWMDTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-12(2,3)20-11(19)18-7-9(8-18)13(14,15)10-16-5-4-6-17-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 153394038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).