tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate

C13H15ClFN3O3 — CID 134521640

IUPACtert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)C1=O
InChIInChI=1S/C13H15ClFN3O3/c1-13(2,3)21-12(20)18-5-4-7(10(18)19)9-8(15)6-16-11(14)17-9/h6-7H,4-5H2,1-3H3
InChIKeyXOQCWOOZMCAUJX-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 134521640) has the molecular formula C13H15ClFN3O3 and a molecular weight of 315.73 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate
PubChem CID134521640
Molecular FormulaC13H15ClFN3O3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC Nametert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)C1=O
InChIInChI=1S/C13H15ClFN3O3/c1-13(2,3)21-12(20)18-5-4-7(10(18)19)9-8(15)6-16-11(14)17-9/h6-7H,4-5H2,1-3H3
InChIKeyXOQCWOOZMCAUJX-UHFFFAOYSA-N
XLogP2.52
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate (CID 134521640) is tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2F)C1=O.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is XOQCWOOZMCAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O3/c1-13(2,3)21-12(20)18-5-4-7(10(18)19)9-8(15)6-16-11(14)17-9/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 315.73 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 134521640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).