tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C14H19FN4O2 — CID 15729881

IUPACtert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(F)cn1
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyKQGQFRBRRHUVPJ-QWRGUYRKSA-N
MW294.33 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15729881) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15729881
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(F)cn1
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyKQGQFRBRRHUVPJ-QWRGUYRKSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 15729881) is tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(F)cn1.
What is the InChIKey of tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KQGQFRBRRHUVPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15729881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).