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

C13H18FN3O2 — CID 158441529

IUPACtert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJJKKEDYGQSLTGU-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.34
Rot. Bonds1

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

tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 158441529) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID158441529
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJJKKEDYGQSLTGU-UHFFFAOYSA-N
XLogP2.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.34
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)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 158441529) is tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JJKKEDYGQSLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.34, 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)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158441529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).