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

C13H18FN3O3 — CID 153177889

IUPACtert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O3/c1-12(2,3)20-11(18)17-5-4-13(19,8-17)10-15-6-9(14)7-16-10/h6-7,19H,4-5,8H2,1-3H3
InChIKeyWFOHSPXLXYFKMU-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.44
Rot. Bonds1

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

tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 153177889) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID153177889
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O3/c1-12(2,3)20-11(18)17-5-4-13(19,8-17)10-15-6-9(14)7-16-10/h6-7,19H,4-5,8H2,1-3H3
InChIKeyWFOHSPXLXYFKMU-UHFFFAOYSA-N
XLogP1.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate (CID 153177889) is tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WFOHSPXLXYFKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-12(2,3)20-11(18)17-5-4-13(19,8-17)10-15-6-9(14)7-16-10/h6-7,19H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropyrimidin-2-yl)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 153177889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).