tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate

C12H16FN3O2 — CID 125452139

IUPACtert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyHPYXKYBDHPPXSU-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate

tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate (PubChem CID 125452139) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate
PubChem CID125452139
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nametert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3
InChIKeyHPYXKYBDHPPXSU-UHFFFAOYSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate (CID 125452139) is tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate?
The InChIKey is HPYXKYBDHPPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)10-14-4-9(13)5-15-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 125452139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).