tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate

C13H19N3O2 — CID 59418325

IUPACtert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncccn2)C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-10(9-16)7-11-14-5-4-6-15-11/h4-6,10H,7-9H2,1-3H3
InChIKeySEOBJDCODJJFLV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate

tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate (PubChem CID 59418325) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate
PubChem CID59418325
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncccn2)C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-10(9-16)7-11-14-5-4-6-15-11/h4-6,10H,7-9H2,1-3H3
InChIKeySEOBJDCODJJFLV-UHFFFAOYSA-N
XLogP1.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate (CID 59418325) is tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ncccn2)C1.
What is the InChIKey of tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate?
The InChIKey is SEOBJDCODJJFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-10(9-16)7-11-14-5-4-6-15-11/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate?
tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyrimidin-2-ylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 59418325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).