tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

C13H23FN2O3 — CID 69243684

IUPACtert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C13H23FN2O3/c1-5-10(15-12(18)19-13(2,3)4)11(17)16-7-6-9(14)8-16/h9-10H,5-8H2,1-4H3,(H,15,18)
InChIKeyNNRJPOHUOCIOAW-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 69243684) has the molecular formula C13H23FN2O3 and a molecular weight of 274.34 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID69243684
Molecular FormulaC13H23FN2O3
Molecular Weight274.34 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C13H23FN2O3/c1-5-10(15-12(18)19-13(2,3)4)11(17)16-7-6-9(14)8-16/h9-10H,5-8H2,1-4H3,(H,15,18)
InChIKeyNNRJPOHUOCIOAW-UHFFFAOYSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate (CID 69243684) is tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1.
What is the InChIKey of tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is NNRJPOHUOCIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O3/c1-5-10(15-12(18)19-13(2,3)4)11(17)16-7-6-9(14)8-16/h9-10H,5-8H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 274.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).