tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H22FN3O3 — CID 90412916

IUPACtert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1ncc(F)cn1)C2
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)10(6-12)9-22-14-18-7-11(17)8-19-14/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyZSHAXXWRSKVZKZ-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 90412916) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID90412916
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1ncc(F)cn1)C2
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)10(6-12)9-22-14-18-7-11(17)8-19-14/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyZSHAXXWRSKVZKZ-UHFFFAOYSA-N
XLogP2.78
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 90412916) is tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(COc1ncc(F)cn1)C2.
What is the InChIKey of tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ZSHAXXWRSKVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)10(6-12)9-22-14-18-7-11(17)8-19-14/h7-8,10,12-13H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 90412916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).