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

C13H18FN3O2 — CID 153393987

IUPACtert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ncccn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)10(14)11-15-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyBZFHBSUWWNYKKP-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.35
Rot. Bonds2

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

tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate (PubChem CID 153393987) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
PubChem CID153393987
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ncccn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)10(14)11-15-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyBZFHBSUWWNYKKP-UHFFFAOYSA-N
XLogP2.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate (CID 153393987) is tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)c2ncccn2)C1.
What is the InChIKey of tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The InChIKey is BZFHBSUWWNYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)10(14)11-15-5-4-6-16-11/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 153393987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).