tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate

C13H23FN2O2 — CID 86638157

IUPACtert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCC2)[C@@H](F)C1
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-10(14)11(9-16)15-6-4-5-7-15/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyIPAIOJPPCLZGDF-WDEREUQCSA-N
MW258.34 g/mol
LogP2.04
Rot. Bonds1

About tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate (PubChem CID 86638157) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate
PubChem CID86638157
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCC2)[C@@H](F)C1
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-10(14)11(9-16)15-6-4-5-7-15/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyIPAIOJPPCLZGDF-WDEREUQCSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate (CID 86638157) is tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCCC2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The InChIKey is IPAIOJPPCLZGDF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-10(14)11(9-16)15-6-4-5-7-15/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).